5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1-[(1R)-1-phenylethyl]-1H-imidazole

• ChemBase编号: 533727
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: c1(c2n(cnc2c2ccccc2)[C@@H](c2ccccc2)C)c(n(nc1)C)C
• Canonical SMILES: C[C@@H](n1cnc(c1c1cnn(c1C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4/c1-16(18-10-6-4-7-11-18)26-15-23-21(19-12-8-5-9-13-19)22(26)20-14-24-25(3)17(20)2/h4-16H,1-3H3/t16-/m1/s1
• InChIKey: CFWGBIHZIJHBAF-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1-[(1R)-1-phenylethyl]-1H-imidazole
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-4-phenyl-1-[(1R)-1-phenylethyl]imidazole
• 别名: 1,5-dimethyl-4-{4-phenyl-1-[(1R)-1-phenylethyl]-1H-imidazol-5-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3216662
• LogD (pH = 7.4): 4.445335
• Log P: 4.4472237
• 摩尔折射率: 116.7719 cm^3
• 极化性: 42.72517 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.05
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4