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

• ChemBase编号: 413067
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(n2c(nn1)CCNCC2)C(NS(=O)(=O)/C=C/c1ccccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NS(=O)(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C18H25N5O2S/c1-14(2)17(18-21-20-16-8-10-19-11-12-23(16)18)22-26(24,25)13-9-15-6-4-3-5-7-15/h3-7,9,13-14,17,19,22H,8,10-12H2,1-2H3/b13-9+
• InChIKey: QZJBFJCIOHBHRO-UKTHLTGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.755709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9063385
• LogD (pH = 7.4): -0.4186639
• Log P: 0.77721316
• 摩尔折射率: 103.6913 cm^3
• 极化性: 40.05724 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: 2.07
• LOG S: -2.7
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5