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

• ChemBase编号: 832926
• 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)C1N(C)CCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: CN1CCCCC1C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H35N5O/c1-24-11-6-5-10-20(24)21(27)22-15-17-14-19-16-25(12-7-13-26(19)23-17)18-8-3-2-4-9-18/h14,18,20H,2-13,15-16H2,1H3,(H,22,27)
• InChIKey: GZSAJUPZMRCOGR-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)-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpiperidine-2-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.793645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6421952
• LogD (pH = 7.4): 0.7658861
• Log P: 1.9301169
• 摩尔折射率: 120.0035 cm^3
• 极化性: 42.272667 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4