3-cyano-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzene-1-sulfonamide

• ChemBase编号: 518936
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: c1(n2c(nn1)CCNCC2)C(NS(=O)(=O)c1cc(C#N)ccc1)CC(C)C
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)NC(c1nnc2n1CCNCC2)CC(C)C
• InChI: InChI=1S/C18H24N6O2S/c1-13(2)10-16(18-22-21-17-6-7-20-8-9-24(17)18)23-27(25,26)15-5-3-4-14(11-15)12-19/h3-5,11,13,16,20,23H,6-10H2,1-2H3
• InChIKey: RHPLAWXTMVNWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzene-1-sulfonamide
• IUPAC传统名: 3-cyano-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzenesulfonamide
• 别名: 3-cyano-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.930509
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9059749
• LogD (pH = 7.4): -0.4193211
• Log P: 0.8067575
• 摩尔折射率: 104.3144 cm^3
• 极化性: 40.20174 Å^3
• 极化表面积: 112.7 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: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.77
• 极化表面积: 112.7 Å^2
• 可自由旋转的化学键: 5