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

• ChemBase编号: 850584
• 分子式: C19H15N7
• 平均质量: 341.3693
• 单一同位素质量: 341.13889352
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)c1cc(c2nn(nn2)C)ccc1C
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1c1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C19H15N7/c1-13-6-7-15(18-22-24-25(2)23-18)11-17(13)26-9-8-21-19(26)16-5-3-4-14(10-16)12-20/h3-11H,1-2H3
• InChIKey: WTTTUXRROHJGBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9062498
• LogD (pH = 7.4): 4.314343
• Log P: 4.3242025
• 摩尔折射率: 142.449 cm^3
• 极化性: 38.379448 Å^3
• 极化表面积: 85.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.11
• 极化表面积: 85.21 Å^2
• 可自由旋转的化学键: 3