N-cyclopropyl-4-{[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 720969
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(NC(c1n(cnn1)C)C)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: CC(c1nncn1C)NS(=O)(=O)c1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C15H19N5O3S/c1-10(14-18-16-9-20(14)2)19-24(22,23)13-7-3-11(4-8-13)15(21)17-12-5-6-12/h3-4,7-10,12,19H,5-6H2,1-2H3,(H,17,21)
• InChIKey: CYPKMCUKNOQZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.864703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14614141
• LogD (pH = 7.4): -0.14732696
• Log P: -0.14600825
• 摩尔折射率: 90.8001 cm^3
• 极化性: 34.29217 Å^3
• 极化表面积: 105.98 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: 0.09
• LOG S: -3.13
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5