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

• ChemBase编号: 503216
• 分子式: C23H18FN5
• 平均质量: 383.4209232
• 单一同位素质量: 383.15462382
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(cc(c1)C)F)Cc1n2c(nn1)cccc2
• Canonical SMILES: Cc1cc(F)cc(c1)c1n(cnc1c1ccccc1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C23H18FN5/c1-16-11-18(13-19(24)12-16)23-22(17-7-3-2-4-8-17)25-15-28(23)14-21-27-26-20-9-5-6-10-29(20)21/h2-13,15H,14H2,1H3
• InChIKey: HKDGHCVJVKZYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-5-methylphenyl)-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 5-(3-fluoro-5-methylphenyl)-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazole
• 别名: 3-{[5-(3-fluoro-5-methylphenyl)-4-phenyl-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): 3.749243
• LogD (pH = 7.4): 3.9547951
• Log P: 3.9583688
• 摩尔折射率: 112.9792 cm^3
• 极化性: 43.91373 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 6.07
• LOG S: -7.18
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 4