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

• ChemBase编号: 863487
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H18N4O3/c24-18(16-11-21-23-8-1-7-20-17(16)23)22-9-6-14(12-22)10-13-2-4-15(5-3-13)19(25)26/h1-5,7-8,11,14H,6,9-10,12H2,(H,25,26)
• InChIKey: QUBUIIHGLWCVFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.068066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5133459
• LogD (pH = 7.4): -1.161104
• Log P: 1.9576908
• 摩尔折射率: 106.6102 cm^3
• 极化性: 35.660282 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: -0.09
• LOG S: -2.99
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4