(benzylsulfamoyl)({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl})amine

• ChemBase编号: 552537
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCCC2)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C14H19N5O2S/c20-22(21,15-10-12-6-2-1-3-7-12)16-11-14-18-17-13-8-4-5-9-19(13)14/h1-3,6-7,15-16H,4-5,8-11H2
• InChIKey: KZQVAGQGLKHWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl})amine
• IUPAC传统名: (benzylsulfamoyl)({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl})amine
• 别名: N-benzyl-N'-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 9.994192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08283628
• LogD (pH = 7.4): -0.08343134
• Log P: -0.082448356
• 摩尔折射率: 85.1919 cm^3
• 极化性: 32.885838 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.1
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4