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

• ChemBase编号: 701183
• 分子式: C18H26ClN5O2S
• 平均质量: 411.94934
• 单一同位素质量: 411.14957378
• SMILES: c1(n2c(nn1)CCN(Cc1c(Cl)cccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccccc1Cl)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H26ClN5O2S/c1-13(2)17(22-27(3,25)26)18-21-20-16-8-9-23(10-11-24(16)18)12-14-6-4-5-7-15(14)19/h4-7,13,17,22H,8-12H2,1-3H3
• InChIKey: DATBDFXDNVFIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-chlorophenyl)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-chlorophenyl)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-chlorobenzyl)-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: 9.895154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8518798
• LogD (pH = 7.4): 0.8928038
• Log P: 1.4956487
• 摩尔折射率: 108.4779 cm^3
• 极化性: 42.129025 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.8
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4