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

• ChemBase编号: 776089
• 分子式: C23H18N6
• 平均质量: 378.42922
• 单一同位素质量: 378.15929461
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(n2ncnc2)cc1)Cc1ncccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc(cc1)n1cncn1)Cc1ccccn1
• InChI: InChI=1S/C23H18N6/c1-2-6-18(7-3-1)22-23(28(17-26-22)14-20-8-4-5-13-25-20)19-9-11-21(12-10-19)29-16-24-15-27-29/h1-13,15-17H,14H2
• InChIKey: DKCALOFOFHPLFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-phenyl-5-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-phenyl-5-[4-(1,2,4-triazol-1-yl)phenyl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({4-phenyl-5-[4-(1H-1,2,4-triazol-1-yl)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): 3.3098567
• LogD (pH = 7.4): 3.6601126
• Log P: 3.6663256
• 摩尔折射率: 113.1567 cm^3
• 极化性: 45.81288 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: 3.42
• LOG S: -3.58
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5