N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 445444
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(NC(c1nc([nH]n1)C)C)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC(c1n[nH]c(n1)C)C)N1CCCC1
• InChI: InChI=1S/C16H21N5O3S/c1-11(15-17-12(2)18-19-15)20-25(23,24)14-7-5-6-13(10-14)16(22)21-8-3-4-9-21/h5-7,10-11,20H,3-4,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: BMWGEWIYYUDXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.962057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0957552
• LogD (pH = 7.4): 1.0848172
• Log P: 1.0961767
• 摩尔折射率: 95.4448 cm^3
• 极化性: 36.113064 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -3.01
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4