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

• ChemBase编号: 598078
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#CCO)cc1)Cc1c([nH]nc1C)C
• Canonical SMILES: OCC#Cc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C24H22N4O/c1-17-22(18(2)27-26-17)15-28-16-25-23(20-8-4-3-5-9-20)24(28)21-12-10-19(11-13-21)7-6-14-29/h3-5,8-13,16,29H,14-15H2,1-2H3,(H,26,27)
• InChIKey: LJNAPMCANNXADF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.109973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.501379
• LogD (pH = 7.4): 3.740469
• Log P: 3.7448368
• 摩尔折射率: 114.1764 cm^3
• 极化性: 45.844746 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.52
• LOG S: -6.7
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6