5-ethyl-2-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 446992
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: n1c(nnn1C)c1ccc(n2c(ncc2)c2ncc(cc2)CC)cc1
• Canonical SMILES: CCc1ccc(nc1)c1nccn1c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C18H17N7/c1-3-13-4-9-16(20-12-13)18-19-10-11-25(18)15-7-5-14(6-8-15)17-21-23-24(2)22-17/h4-12H,3H2,1-2H3
• InChIKey: FYXIALAJGNCSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]imidazol-2-yl}pyridine
• 别名: 5-ethyl-2-{1-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.0430827
• LogD (pH = 7.4): 4.044161
• Log P: 4.044174
• 摩尔折射率: 138.7995 cm^3
• 极化性: 37.498646 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 3.52
• LOG S: -4.62
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5