4-methyl-2-{1-[4-phenyl-5-(pyridin-3-yl)-1H-imidazol-1-yl]propyl}pyridine

• ChemBase编号: 411415
• 分子式: C23H22N4
• 平均质量: 354.44758
• 单一同位素质量: 354.18444672
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnccc1)C(c1nccc(c1)C)CC
• Canonical SMILES: CCC(n1cnc(c1c1cccnc1)c1ccccc1)c1nccc(c1)C
• InChI: InChI=1S/C23H22N4/c1-3-21(20-14-17(2)11-13-25-20)27-16-26-22(18-8-5-4-6-9-18)23(27)19-10-7-12-24-15-19/h4-16,21H,3H2,1-2H3
• InChIKey: QJTXNFGUCKOCGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1879396
• LogD (pH = 7.4): 4.645653
• Log P: 4.6540623
• 摩尔折射率: 107.5231 cm^3
• 极化性: 44.209656 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.71
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5