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

• ChemBase编号: 853768
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}cyclohexane-1-carboxamide
• IUPAC传统名: 1-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}cyclohexane-1-carboxamide
• 别名: 1-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.018987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28827056
• LogD (pH = 7.4): 1.3402237
• Log P: 2.5972981
• 摩尔折射率: 114.1765 cm^3
• 极化性: 40.020226 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.4
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4