N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 575266
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O3S/c1-2-21-13-18-20-16(21)8-9-19-26(24,25)15-7-5-6-14(12-15)17(23)22-10-3-4-11-22/h5-7,12-13,19H,2-4,8-11H2,1H3
• InChIKey: PWSDLOOWKQJLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04277934
• LogD (pH = 7.4): 0.041684274
• Log P: 0.042957187
• 摩尔折射率: 100.9807 cm^3
• 极化性: 37.951576 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6