Basic information
- Standard SMILES
CCCn1nc2c(c1-c1ccc(Cl)cc1)CCN(C(=O)OC(C)(C)C)CC2- InChIKey
NQJLRNLYXZJMMH-UHFFFAOYSA-N- Molecular formula
- C21H28ClN3O2
- Average molar mass
- 389.9 g/mol
- Monoisotopic mass
- 389.1870048
Names & identifiers
- Preferred name
- 3-(4-chloro-phenyl)-2-propyl-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl 3-(4-chlorophenyl)-2-propyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
Names & synonyms
SCHEMBL2074311NQJLRNLYXZJMMH-UHFFFAOYSA-N3-(4-chloro-phenyl)-2-propyl-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 67268985
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 47.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 502
Related reactions
3 records
Compound notes
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