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

• ChemBase编号: 599190
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c12n(nc(c1)CNC(=O)OCCCC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCCCOC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-2-3-12-25-19(24)20-14-16-13-18-15-22(10-7-11-23(18)21-16)17-8-5-4-6-9-17/h13,17H,2-12,14-15H2,1H3,(H,20,24)
• InChIKey: UHMUYRTWUBMJAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3326721
• LogD (pH = 7.4): 2.1059065
• Log P: 2.9194863
• 摩尔折射率: 110.1844 cm^3
• 极化性: 38.487114 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7