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

• ChemBase编号: 681451
• 分子式: C23H26FN5O3S
• 平均质量: 471.5476432
• 单一同位素质量: 471.17403894
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1c(F)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2ccccc2F)cc(c1)S(=O)(=O)N1CCCC1)NCCn1cncc1
• InChI: InChI=1S/C23H26FN5O3S/c24-22-6-2-1-5-18(22)16-27-20-13-19(23(30)26-8-12-28-11-7-25-17-28)14-21(15-20)33(31,32)29-9-3-4-10-29/h1-2,5-7,11,13-15,17,27H,3-4,8-10,12,16H2,(H,26,30)
• InChIKey: HLSBBHSMRYSIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.107797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2218295
• LogD (pH = 7.4): 1.6862354
• Log P: 1.7536227
• 摩尔折射率: 126.4887 cm^3
• 极化性: 47.453 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: 2.51
• LOG S: -6.25
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8