{4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 509868
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H23N3O2/c23-12-14-6-4-13(5-7-14)10-15-8-9-22(11-15)19(24)18-16-2-1-3-17(16)20-21-18/h4-7,15,23H,1-3,8-12H2,(H,20,21)
• InChIKey: SLFAONQGPMSVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: (4-{[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.910808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.314841
• LogD (pH = 7.4): 2.3148448
• Log P: 2.3148448
• 摩尔折射率: 94.6824 cm^3
• 极化性: 35.14811 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 0.74
• LOG S: -2.21
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4