5-methyl-4-phenyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazole

• ChemBase编号: 632226
• 分子式: C20H18N4
• 平均质量: 314.38372
• 单一同位素质量: 314.1531466
• SMILES: n1(c(c(nc1)c1ccccc1)C)Cc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1n(cnc1c1ccccc1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H18N4/c1-15-19(16-8-4-2-5-9-16)21-14-24(15)13-18-12-22-23-20(18)17-10-6-3-7-11-17/h2-12,14H,13H2,1H3,(H,22,23)
• InChIKey: CXPWHBLGACHFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-phenyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazole
• IUPAC传统名: 5-methyl-4-phenyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]imidazole
• 别名: 4-[(5-methyl-4-phenyl-1H-imidazol-1-yl)methyl]-3-phenyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.63856
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7181108
• LogD (pH = 7.4): 4.344875
• Log P: 4.372822
• 摩尔折射率: 96.8876 cm^3
• 极化性: 39.117577 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.67
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4