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

• ChemBase编号: 661145
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)N1CCCC1
• InChI: InChI=1S/C17H22N4O3S/c1-20-15(7-9-18-20)8-10-19-25(23,24)16-6-4-5-14(13-16)17(22)21-11-2-3-12-21/h4-7,9,13,19H,2-3,8,10-12H2,1H3
• InChIKey: VZFPVPZRUMLGET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.880479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63890195
• LogD (pH = 7.4): 0.63776475
• Log P: 0.6390366
• 摩尔折射率: 107.7843 cm^3
• 极化性: 36.958836 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5