3-methyl-2-[(1S)-1-(5-methyl-4-phenyl-1H-imidazol-1-yl)ethyl]pyridine

• ChemBase编号: 666545
• 分子式: C18H19N3
• 平均质量: 277.36356
• 单一同位素质量: 277.15789762
• SMILES: n1(c(c(nc1)c1ccccc1)C)[C@H](c1ncccc1C)C
• Canonical SMILES: Cc1c(ncn1[C@H](c1ncccc1C)C)c1ccccc1
• InChI: InChI=1S/C18H19N3/c1-13-8-7-11-19-17(13)14(2)21-12-20-18(15(21)3)16-9-5-4-6-10-16/h4-12,14H,1-3H3/t14-/m0/s1
• InChIKey: UWUYCTAQUSKQOV-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1556685
• LogD (pH = 7.4): 3.9524858
• Log P: 3.981547
• 摩尔折射率: 85.292 cm^3
• 极化性: 34.004036 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.56
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3