4-{[1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 786012
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-13-8-18-21-17(10-19(25)24(18)22-13)12-23-7-6-15(11-23)9-14-2-4-16(5-3-14)20(26)27/h2-5,8,10,15,21H,6-7,9,11-12H2,1H3,(H,26,27)
• InChIKey: HADOQIHKDIGZPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.06021
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.62435424
• LogD (pH = 7.4): -0.6385216
• Log P: -0.6163637
• 摩尔折射率: 104.4728 cm^3
• 极化性: 38.347218 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.83
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5