3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase编号: 730575
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1cc(C(=O)NCCc2ncnn2C)ccc1
• Canonical SMILES: NC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C16H22N6O3S/c1-21-15(19-11-20-21)5-7-18-16(23)12-3-2-4-14(9-12)26(24,25)22-8-6-13(17)10-22/h2-4,9,11,13H,5-8,10,17H2,1H3,(H,18,23)
• InChIKey: DCHOOIANFUCZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-aminopyrrolidin-1-ylsulfonyl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.005724
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.943238
• LogD (pH = 7.4): -2.8903925
• Log P: -0.97184414
• 摩尔折射率: 109.2173 cm^3
• 极化性: 37.642406 Å^3
• 极化表面积: 123.21 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: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.67
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 5