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

• ChemBase编号: 602724
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C24H29N3O2/c1-18-23(24(29)27(25(18)2)22-6-4-3-5-7-22)16-26-13-12-21(15-26)14-19-8-10-20(17-28)11-9-19/h3-11,21,28H,12-17H2,1-2H3
• InChIKey: KVQYJQODFGTRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-({3-[4-(hydroxymethyl)benzyl]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: 15.05108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7617917
• LogD (pH = 7.4): 0.52040786
• Log P: 2.624291
• 摩尔折射率: 117.7999 cm^3
• 极化性: 44.723927 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.95
• 极化表面积: 50.4 Å^2
• 可自由旋转的化学键: 6