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

• ChemBase编号: 722260
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)Cc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: CCc1ccc(nc1)c1nccn1Cc1cccc(c1)c1[nH]nnn1
• InChI: InChI=1S/C18H17N7/c1-2-13-6-7-16(20-11-13)18-19-8-9-25(18)12-14-4-3-5-15(10-14)17-21-23-24-22-17/h3-11H,2,12H2,1H3,(H,21,22,23,24)
• InChIKey: KHEGWMUAOAQEDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3266997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1431546
• LogD (pH = 7.4): 1.6359687
• Log P: 3.0015128
• 摩尔折射率: 118.0992 cm^3
• 极化性: 36.81456 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 2.61
• LOG S: -3.85
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5