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

• ChemBase编号: 402204
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: c1(n2c(nn1)cccc2)Cn1c(c(nc1)c1ccccc1)CC
• Canonical SMILES: CCc1n(cnc1c1ccccc1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C18H17N5/c1-2-15-18(14-8-4-3-5-9-14)19-13-22(15)12-17-21-20-16-10-6-7-11-23(16)17/h3-11,13H,2,12H2,1H3
• InChIKey: OARKGESNTACVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 5-ethyl-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazole
• 别名: 3-[(5-ethyl-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): 1.8548295
• LogD (pH = 7.4): 2.4347541
• Log P: 2.4571028
• 摩尔折射率: 92.3816 cm^3
• 极化性: 35.155315 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: 4.34
• LOG S: -5.12
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 4