4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 657554
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=c1n(c2ccccc2)n(c(c1CN1CCC(C1)(O)c1ccccc1C)C)C
• InChI: InChI=1S/C23H27N3O2/c1-17-9-7-8-12-21(17)23(28)13-14-25(16-23)15-20-18(2)24(3)26(22(20)27)19-10-5-4-6-11-19/h4-12,28H,13-16H2,1-3H3
• InChIKey: KYHVJYRWSZBNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 13.679864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7908339
• LogD (pH = 7.4): 0.747059
• Log P: 2.4622607
• 摩尔折射率: 112.6777 cm^3
• 极化性: 42.88045 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.32
• 极化表面积: 50.4 Å^2
• 可自由旋转的化学键: 4