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

• ChemBase编号: 473240
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c12n(nc(c1)CNC(=O)N1CCN(CC1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H34N6O/c1-23-10-12-24(13-11-23)20(27)21-15-17-14-19-16-25(8-5-9-26(19)22-17)18-6-3-2-4-7-18/h14,18H,2-13,15-16H2,1H3,(H,21,27)
• InChIKey: RZQUKJHPUCXGDK-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-methylpiperazine-1-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperazine-1-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.078989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1792967
• LogD (pH = 7.4): -0.028031677
• Log P: 0.9372222
• 摩尔折射率: 119.2074 cm^3
• 极化性: 41.569122 Å^3
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.88
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 3