N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(2-methylphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 693187
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1c(C)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2ccccc2C)cc(c1)S(=O)(=O)N1CCCC1)NCCn1cncc1
• InChI: InChI=1S/C24H29N5O3S/c1-19-6-2-3-7-20(19)17-27-22-14-21(24(30)26-9-13-28-12-8-25-18-28)15-23(16-22)33(31,32)29-10-4-5-11-29/h2-3,6-8,12,14-16,18,27H,4-5,9-11,13,17H2,1H3,(H,26,30)
• InChIKey: JJRZXJPLEGDEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(2-methylphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-3-{[(2-methylphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-3-[(2-methylbenzyl)amino]-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.107897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5925319
• LogD (pH = 7.4): 2.0569546
• Log P: 2.1243422
• 摩尔折射率: 131.3135 cm^3
• 极化性: 49.510555 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.81
• LOG S: -6.31
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8