2-methyl-2-{5-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propane-1,3-diol

• ChemBase编号: 716125
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(n(cnc1c1ccccc1)C(CO)(CO)C)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: OCC(n1cnc(c1c1ccc(cc1C)n1cccn1)c1ccccc1)(CO)C
• InChI: InChI=1S/C23H24N4O2/c1-17-13-19(27-12-6-11-25-27)9-10-20(17)22-21(18-7-4-3-5-8-18)24-16-26(22)23(2,14-28)15-29/h3-13,16,28-29H,14-15H2,1-2H3
• InChIKey: MZCGAIKLBRQJJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9917743
• LogD (pH = 7.4): 3.2336566
• Log P: 3.2381337
• 摩尔折射率: 113.9833 cm^3
• 极化性: 46.473774 Å^3
• 极化表面积: 76.1 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: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.72
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6