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

• ChemBase编号: 667501
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n3c(nn2)cccc3)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1n(cnc1c1ccccc1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C21H19N7/c1-2-27-13-17(12-23-27)21-20(16-8-4-3-5-9-16)22-15-26(21)14-19-25-24-18-10-6-7-11-28(18)19/h3-13,15H,2,14H2,1H3
• InChIKey: QUDBIFXXFGGMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 5-(1-ethylpyrazol-4-yl)-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazole
• 别名: 3-{[5-(1-ethyl-1H-pyrazol-4-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9634458
• LogD (pH = 7.4): 2.0850642
• Log P: 2.0869136
• 摩尔折射率: 121.3736 cm^3
• 极化性: 42.92625 Å^3
• 极化表面积: 65.83 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: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.54
• 极化表面积: 65.83 Å^2
• 可自由旋转的化学键: 5