6-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}-2-methylheptan-2-ol

• ChemBase编号: 462259
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(n(cnc1c1ccccc1)C(CCCC(O)(C)C)C)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCc1c(ncn1C(CCCC(O)(C)C)C)c1ccccc1
• InChI: InChI=1S/C24H34N4O/c1-18-16-20(3)28(26-18)15-13-22-23(21-11-7-6-8-12-21)25-17-27(22)19(2)10-9-14-24(4,5)29/h6-8,11-12,16-17,19,29H,9-10,13-15H2,1-5H3
• InChIKey: FQJFVOQREZHDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}-2-methylheptan-2-ol
• IUPAC传统名: 6-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}-2-methylheptan-2-ol
• 别名: 6-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}-2-methylheptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.530733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4857671
• LogD (pH = 7.4): 4.0035367
• Log P: 4.020269
• 摩尔折射率: 130.5529 cm^3
• 极化性: 46.847343 Å^3
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.02
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 9