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

• ChemBase编号: 316993
• 分子式: C21H17N7
• 平均质量: 367.40658
• 单一同位素质量: 367.15454358
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(n2nccc2)cc1)Cc1ncn[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc(cc1)n1cccn1)Cc1ncn[nH]1
• InChI: InChI=1S/C21H17N7/c1-2-5-16(6-3-1)20-21(27(15-23-20)13-19-22-14-24-26-19)17-7-9-18(10-8-17)28-12-4-11-25-28/h1-12,14-15H,13H2,(H,22,24,26)
• InChIKey: WFRMMHOGZLSBSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.68901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.924264
• LogD (pH = 7.4): 3.153935
• Log P: 3.1798766
• 摩尔折射率: 108.8502 cm^3
• 极化性: 43.466866 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 3.12
• LOG S: -4.54
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5