3-({2-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 515005
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(Cc2cnccc2)ccn1)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: Cc1cc(C)c(cc1c1nccn1Cc1cccnc1)Cn1cncn1
• InChI: InChI=1S/C20H20N6/c1-15-8-16(2)19(9-18(15)12-26-14-22-13-24-26)20-23-6-7-25(20)11-17-4-3-5-21-10-17/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: KIDIGQVWDDPCSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3363502
• LogD (pH = 7.4): 3.0782535
• Log P: 3.102679
• 摩尔折射率: 124.2393 cm^3
• 极化性: 38.67371 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.78
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5