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

• ChemBase编号: 501058
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1c1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C20H20N6/c1-3-15-6-9-18(22-13-15)20-21-10-11-26(20)17-7-4-16(5-8-17)12-19-23-14(2)24-25-19/h4-11,13H,3,12H2,1-2H3,(H,23,24,25)
• InChIKey: CFDXXFWALDVSEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.252202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8849015
• LogD (pH = 7.4): 2.8887913
• Log P: 2.888896
• 摩尔折射率: 122.9956 cm^3
• 极化性: 39.4669 Å^3
• 极化表面积: 72.28 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: 3.41
• LOG S: -4.62
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5