4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 599263
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12n(nc(c1)C(=O)N1CC(Cc3ccc(C(=O)O)cc3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-13-9-14(2)25-19(22-13)11-18(23-25)20(26)24-8-7-16(12-24)10-15-3-5-17(6-4-15)21(27)28/h3-6,9,11,16H,7-8,10,12H2,1-2H3,(H,27,28)
• InChIKey: MVOGJHRBDVITOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 4-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0680904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2301279
• LogD (pH = 7.4): -0.44432148
• Log P: 2.6744728
• 摩尔折射率: 115.9794 cm^3
• 极化性: 39.178055 Å^3
• 极化表面积: 87.8 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.33
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4