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

• ChemBase编号: 491789
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(NC(c1n(ccn1)C)C1CC1)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC(c1nccn1C)C1CC1)N1CCCC1
• InChI: InChI=1S/C19H24N4O3S/c1-22-12-9-20-18(22)17(14-7-8-14)21-27(25,26)16-6-4-5-15(13-16)19(24)23-10-2-3-11-23/h4-6,9,12-14,17,21H,2-3,7-8,10-11H2,1H3
• InChIKey: HSSJZACAGACKBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.488222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9048207
• LogD (pH = 7.4): 1.379121
• Log P: 1.4021217
• 摩尔折射率: 103.0038 cm^3
• 极化性: 39.91311 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: 0.54
• LOG S: -2.49
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5