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

• ChemBase编号: 608730
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c12n(nc(c1)CNC(=O)OC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C16H26N4O2/c1-22-16(21)17-11-13-10-15-12-19(8-5-9-20(15)18-13)14-6-3-2-4-7-14/h10,14H,2-9,11-12H2,1H3,(H,17,21)
• InChIKey: NOEBHFCSZWQYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate
• IUPAC传统名: methyl N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate
• 别名: methyl [(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: 14.01018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9912269
• LogD (pH = 7.4): 0.7820075
• Log P: 1.5955871
• 摩尔折射率: 96.3108 cm^3
• 极化性: 32.971424 Å^3
• 极化表面积: 59.39 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: 1.64
• LOG S: -1.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4