N-(1-{7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

• ChemBase编号: 597018
• 分子式: C20H30ClN5O4S
• 平均质量: 472.0013
• 单一同位素质量: 471.17070315
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1cc(Cl)c(cc1OC)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C20H30ClN5O4S/c1-13(2)19(24-31(5,27)28)20-23-22-18-6-7-25(8-9-26(18)20)12-14-10-16(29-3)17(30-4)11-15(14)21/h10-11,13,19,24H,6-9,12H2,1-5H3
• InChIKey: XJCAAYUOBGIAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC传统名: N-(1-{7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• 别名: N-{1-[7-(2-chloro-4,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.893595
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0061538
• LogD (pH = 7.4): 0.69952065
• Log P: 1.1803062
• 摩尔折射率: 121.4043 cm^3
• 极化性: 47.215332 Å^3
• 极化表面积: 98.58 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: 9
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.87
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4