3-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 427164
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCCc1ncnn1C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ncnn1C)NC1CNCC1
• InChI: InChI=1S/C16H22N6O3S/c1-22-15(18-11-19-22)6-8-20-26(24,25)14-4-2-3-12(9-14)16(23)21-13-5-7-17-10-13/h2-4,9,11,13,17,20H,5-8,10H2,1H3,(H,21,23)
• InChIKey: GDEAYVNDCIDJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-{[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-({[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.769869
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9933805
• LogD (pH = 7.4): -3.5056338
• Log P: -1.5259638
• 摩尔折射率: 109.0952 cm^3
• 极化性: 37.642563 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: -0.69
• LOG S: -2.68
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 6