4-(4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazol-5-yl)phenol

• ChemBase编号: 632764
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)O)Cc1n2c(nn1)cccc2
• Canonical SMILES: Oc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C22H17N5O/c28-18-11-9-17(10-12-18)22-21(16-6-2-1-3-7-16)23-15-26(22)14-20-25-24-19-8-4-5-13-27(19)20/h1-13,15,28H,14H2
• InChIKey: PVNYOLMEZJJWCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.813424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7565076
• LogD (pH = 7.4): 2.9926426
• Log P: 2.99868
• 摩尔折射率: 109.7025 cm^3
• 极化性: 43.132614 Å^3
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.41
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 4