4-(4-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)but-3-yn-1-ol

• ChemBase编号: 744003
• 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#CCCO)cc1)Cc1[nH]nc(c1)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C24H22N4O/c1-18-15-22(27-26-18)16-28-17-25-23(20-8-3-2-4-9-20)24(28)21-12-10-19(11-13-21)7-5-6-14-29/h2-4,8-13,15,17,29H,6,14,16H2,1H3,(H,26,27)
• InChIKey: QTPASDNZGWQXAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.744595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5137944
• LogD (pH = 7.4): 3.7496488
• Log P: 3.753938
• 摩尔折射率: 113.6592 cm^3
• 极化性: 45.92709 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.6
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7