1-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}cyclohexane-1-carboxamide

• ChemBase ID: 853768
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H28N4O/c26-20(21(10-5-2-6-11-21)17-8-3-1-4-9-17)23-15-18-14-19-16-22-12-7-13-25(19)24-18/h1,3-4,8-9,14,22H,2,5-7,10-13,15-16H2,(H,23,26)
• InChIKey: TXRXESAQTCDWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: 1-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}cyclohexane-1-carboxamide
• Synonyms: 1-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28827056
• LogD (pH = 7.4): 1.3402237
• Log P: 2.5972981
• Molar Refractivity: 114.1765 cm^3
• Polarizability: 40.020226 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.4
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4