(benzylsulfamoyl)({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase编号: 481995
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCC2)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCc1nnc2n1CCC2)NCc1ccccc1
• InChI: InChI=1S/C13H17N5O2S/c19-21(20,14-9-11-5-2-1-3-6-11)15-10-13-17-16-12-7-4-8-18(12)13/h1-3,5-6,14-15H,4,7-10H2
• InChIKey: UZXMUXVFCALIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: (benzylsulfamoyl)({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: N-benzyl-N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 9.992536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52739644
• LogD (pH = 7.4): -0.52800363
• Log P: -0.527017
• 摩尔折射率: 80.5909 cm^3
• 极化性: 31.052649 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: 0.09
• LOG S: -2.83
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4