4-(4-phenyl-1-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-imidazol-5-yl)phenol

• ChemBase编号: 384418
• 分子式: C23H18N6O
• 平均质量: 394.42862
• 单一同位素质量: 394.15420923
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)O)Cc1c(n2ncnc2)nccc1
• Canonical SMILES: Oc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1cccnc1n1ncnc1
• InChI: InChI=1S/C23H18N6O/c30-20-10-8-18(9-11-20)22-21(17-5-2-1-3-6-17)26-16-28(22)13-19-7-4-12-25-23(19)29-15-24-14-27-29/h1-12,14-16,30H,13H2
• InChIKey: AQMAJJSUKVZFFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8158045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.625927
• LogD (pH = 7.4): 3.8695178
• Log P: 3.8757458
• 摩尔折射率: 115.9733 cm^3
• 极化性: 45.666687 Å^3
• 极化表面积: 81.65 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.26
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5