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

• ChemBase编号: 534330
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c1(n(nnn1)c1ccccc1)Cn1c(ncc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1Cc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H17N7/c1-2-14-8-9-16(20-12-14)18-19-10-11-24(18)13-17-21-22-23-25(17)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3
• InChIKey: RPGNQDIAMBPCCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0625076
• LogD (pH = 7.4): 3.0644293
• Log P: 3.064454
• 摩尔折射率: 106.9989 cm^3
• 极化性: 36.81016 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.96
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5