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

• ChemBase编号: 589706
• 分子式: C20H31N5O2S
• 平均质量: 405.55744
• 单一同位素质量: 405.21984626
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)C)C)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc(cc1C)C)NS(=O)(=O)C)C
• InChI: InChI=1S/C20H31N5O2S/c1-14(2)19(23-28(5,26)27)20-22-21-18-8-9-24(10-11-25(18)20)13-17-7-6-15(3)12-16(17)4/h6-7,12,14,19,23H,8-11,13H2,1-5H3
• InChIKey: KWWHCYWNVHGLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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-(2,4-dimethylbenzyl)-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: 9.896538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53086936
• LogD (pH = 7.4): 1.2299794
• Log P: 1.8315294
• 摩尔折射率: 113.7555 cm^3
• 极化性: 43.75317 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: 1.45
• LOG S: -3.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4