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

• ChemBase编号: 685183
• 分子式: C16H25N5O2S2
• 平均质量: 383.532
• 单一同位素质量: 383.14496707
• SMILES: S(=O)(=O)(c1c(ccs1)C)NC(c1n2c(nn1)CCNCC2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NS(=O)(=O)c1sccc1C)C
• InChI: InChI=1S/C16H25N5O2S2/c1-11(2)10-13(20-25(22,23)16-12(3)5-9-24-16)15-19-18-14-4-6-17-7-8-21(14)15/h5,9,11,13,17,20H,4,6-8,10H2,1-3H3
• InChIKey: XEQGIXRHYKTEHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.388277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2962552
• LogD (pH = 7.4): 0.19454509
• Log P: 1.288268
• 摩尔折射率: 99.8997 cm^3
• 极化性: 38.843872 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.57
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5