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

• ChemBase编号: 373161
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-2-17-19-8-12-21(17)13-9-20-26(24,25)16-7-5-6-15(14-16)18(23)22-10-3-4-11-22/h5-8,12,14,20H,2-4,9-11,13H2,1H3
• InChIKey: ADTPNFSRPBSFCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.877629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24431168
• LogD (pH = 7.4): 1.0411421
• Log P: 1.23727
• 摩尔折射率: 100.5335 cm^3
• 极化性: 38.80184 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.39
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6