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

• ChemBase编号: 788934
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CCNC2)cc1)NCCc1n(cnn1)C
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCc1nncn1C)NC1CNCC1
• InChI: InChI=1S/C16H22N6O3S/c1-22-11-18-21-15(22)7-9-19-26(24,25)14-4-2-12(3-5-14)16(23)20-13-6-8-17-10-13/h2-5,11,13,17,19H,6-10H2,1H3,(H,20,23)
• InChIKey: BFBRRRPNJJUCEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.779534
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.590106
• LogD (pH = 7.4): -4.1040335
• Log P: -2.119123
• 摩尔折射率: 99.0854 cm^3
• 极化性: 37.651592 Å^3
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.72
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 6