3-(1-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 396950
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n12c(=O)c(C(=O)N3CC(c4cc(C(=O)O)ccc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H20N4O4/c1-12-8-17-21-10-16(19(26)24(17)22-12)18(25)23-7-3-6-15(11-23)13-4-2-5-14(9-13)20(27)28/h2,4-5,8-10,15,21H,3,6-7,11H2,1H3,(H,27,28)
• InChIKey: UWWMBQNZZQHXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)benzoic acid
• 别名: 3-{1-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0011160481
• LogD (pH = 7.4): -1.6639265
• Log P: 1.4713151
• 摩尔折射率: 103.0731 cm^3
• 极化性: 38.148666 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.67
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 3