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

• ChemBase编号: 616985
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1c(ccc(c1)C)C)N1CCCC1
• Canonical SMILES: Cc1ccc(c(c1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCn1cncc1)C
• InChI: InChI=1S/C25H31N5O3S/c1-19-5-6-20(2)22(13-19)17-28-23-14-21(25(31)27-8-12-29-11-7-26-18-29)15-24(16-23)34(32,33)30-9-3-4-10-30/h5-7,11,13-16,18,28H,3-4,8-10,12,17H2,1-2H3,(H,27,31)
• InChIKey: SBZFPLHLLPWDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,5-dimethylphenyl)methyl]amino}-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-{[(2,5-dimethylphenyl)methyl]amino}-N-[2-(imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-[(2,5-dimethylbenzyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-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): 2.1059535
• LogD (pH = 7.4): 2.5703762
• Log P: 2.6377635
• 摩尔折射率: 136.3547 cm^3
• 极化性: 51.272243 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: 3.31
• LOG S: -6.85
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8