3,5-dimethyl-2-{[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridin-4-ol

• ChemBase编号: 453223
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2c(c(c(cn2)C)O)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1n(cnc1c1ccccc1)Cc1ncc(c(c1C)O)C
• InChI: InChI=1S/C21H21N5O/c1-14-9-22-18(15(2)21(14)27)12-26-13-23-19(16-7-5-4-6-8-16)20(26)17-10-24-25(3)11-17/h4-11,13H,12H2,1-3H3,(H,22,27)
• InChIKey: UKZKAJQVFZRBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridin-4-ol
• IUPAC传统名: 3,5-dimethyl-2-{[5-(1-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}pyridin-4-ol
• 别名: 3,5-dimethyl-2-{[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridin-4-ol

理论计算性质

JChem

• Acid pKa: 11.391797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2851892
• LogD (pH = 7.4): 3.4161158
• Log P: 3.418164
• 摩尔折射率: 116.5876 cm^3
• 极化性: 42.25035 Å^3
• 极化表面积: 68.76 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: 1.95
• LOG S: -3.49
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 4