5-(1H-imidazol-1-ylmethyl)-2-(4-methoxy-2,6-dimethylphenyl)pyridine

• ChemBase编号: 824487
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(c(c(cc(c1)OC)C)c1ncc(Cn2cncc2)cc1)C
• Canonical SMILES: COc1cc(C)c(c(c1)C)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C18H19N3O/c1-13-8-16(22-3)9-14(2)18(13)17-5-4-15(10-20-17)11-21-7-6-19-12-21/h4-10,12H,11H2,1-3H3
• InChIKey: IBDDORAZEHORRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-2-(4-methoxy-2,6-dimethylphenyl)pyridine
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-2-(4-methoxy-2,6-dimethylphenyl)pyridine
• 别名: 5-(1H-imidazol-1-ylmethyl)-2-(4-methoxy-2,6-dimethylphenyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9417696
• LogD (pH = 7.4): 3.42376
• Log P: 3.4874997
• 摩尔折射率: 87.675 cm^3
• 极化性: 34.62812 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.71
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4