3-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 644920
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(C(=O)N3CC(c4cc(C(=O)O)ccc4)CCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-13-9-14(2)25-19(23-13)18(11-22-25)20(26)24-8-4-7-17(12-24)15-5-3-6-16(10-15)21(27)28/h3,5-6,9-11,17H,4,7-8,12H2,1-2H3,(H,27,28)
• InChIKey: ISLPMPDGHBPJQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.041096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8184215
• LogD (pH = 7.4): -0.84648323
• Log P: 2.2886224
• 摩尔折射率: 116.3514 cm^3
• 极化性: 39.177536 Å^3
• 极化表面积: 87.8 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: 1
• Log P: 0.92
• LOG S: -2.75
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3