N-phenyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 676302
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1nccc1)CC)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)n1cccn1
• InChI: InChI=1S/C21H24N6O2/c1-2-19(27-12-6-10-22-27)21(29)25-11-7-13-26-17(15-25)14-18(24-26)20(28)23-16-8-4-3-5-9-16/h3-6,8-10,12,14,19H,2,7,11,13,15H2,1H3,(H,23,28)
• InChIKey: OFNGFMVLCYVRTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-phenyl-5-[2-(pyrazol-1-yl)butanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-phenyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0491846
• LogD (pH = 7.4): 2.0492854
• Log P: 2.0492895
• Molar Refractivity: 133.1309 cm^3
• Polarizability: 41.38222 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -3.18
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5