1-[4-(1-methyl-4-phenyl-1H-imidazol-5-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 329448
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: n1c(c(n(c1)C)c1ccc(n2ncnc2)cc1)c1ccccc1
• Canonical SMILES: Cn1cnc(c1c1ccc(cc1)n1cncn1)c1ccccc1
• InChI: InChI=1S/C18H15N5/c1-22-13-20-17(14-5-3-2-4-6-14)18(22)15-7-9-16(10-8-15)23-12-19-11-21-23/h2-13H,1H3
• InChIKey: TZGIFIMHZCEPAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.79126
• LogD (pH = 7.4): 3.072476
• Log P: 3.078053
• 摩尔折射率: 91.2232 cm^3
• 极化性: 37.120766 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.08
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3