2-{5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}-N-methylacetamide

• ChemBase编号: 476188
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(c2n(cnc2c2ccccc2)CC(=O)NC)c(n(c(c1)C)Cc1cnccc1)C
• Canonical SMILES: CNC(=O)Cn1cnc(c1c1cc(n(c1C)Cc1cccnc1)C)c1ccccc1
• InChI: InChI=1S/C24H25N5O/c1-17-12-21(18(2)29(17)14-19-8-7-11-26-13-19)24-23(20-9-5-4-6-10-20)27-16-28(24)15-22(30)25-3/h4-13,16H,14-15H2,1-3H3,(H,25,30)
• InChIKey: NWTYCDLTDVWRII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-phenylimidazol-1-yl}-N-methylacetamide
• 别名: 2-{5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.74998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.430872
• LogD (pH = 7.4): 2.7772067
• Log P: 2.7829542
• 摩尔折射率: 118.9015 cm^3
• 极化性: 47.52706 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.08
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6