(3-{[1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 418786
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O2/c1-25-22(20-8-3-2-4-9-20)14-21(24-25)23(28)26-11-10-18(15-26)12-17-6-5-7-19(13-17)16-27/h2-9,13-14,18,27H,10-12,15-16H2,1H3
• InChIKey: PBXZPQMGHIVQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(1-methyl-5-phenylpyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.233967
• LogD (pH = 7.4): 3.2339683
• Log P: 3.2339683
• 摩尔折射率: 121.9994 cm^3
• 极化性: 43.22737 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.12
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5