4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-5-(1,2,5-trimethyl-1H-pyrrol-3-yl)-1H-imidazole

• ChemBase编号: 665866
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n3c(nn2)cccc3)c(n(c(c1)C)C)C
• Canonical SMILES: Cc1cc(c(n1C)C)c1n(cnc1c1ccccc1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C23H22N6/c1-16-13-19(17(2)27(16)3)23-22(18-9-5-4-6-10-18)24-15-28(23)14-21-26-25-20-11-7-8-12-29(20)21/h4-13,15H,14H2,1-3H3
• InChIKey: GDZHGINEKYMUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-5-(1,2,5-trimethyl-1H-pyrrol-3-yl)-1H-imidazole
• IUPAC传统名: 4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-5-(1,2,5-trimethylpyrrol-3-yl)imidazole
• 别名: 3-{[4-phenyl-5-(1,2,5-trimethyl-1H-pyrrol-3-yl)-1H-imidazol-1-yl]methyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.819562
• LogD (pH = 7.4): 3.001877
• Log P: 3.0049284
• 摩尔折射率: 117.6765 cm^3
• 极化性: 45.537357 Å^3
• 极化表面积: 52.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.5
• LOG S: -6.68
• 极化表面积: 52.94 Å^2
• 可自由旋转的化学键: 4