N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-4-carboxamide

• ChemBase编号: 640261
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c12n(nc(c1)CNC(=O)C1(CCNCC1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1(C)CCNCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H35N5O/c1-21(8-10-22-11-9-21)20(27)23-15-17-14-19-16-25(12-5-13-26(19)24-17)18-6-3-2-4-7-18/h14,18,22H,2-13,15-16H2,1H3,(H,23,27)
• InChIKey: FRXGTBLGZNQBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.257063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.175862
• LogD (pH = 7.4): -1.7980314
• Log P: 1.6358882
• 摩尔折射率: 119.6198 cm^3
• 极化性: 42.272667 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.17
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4