3-(1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 416486
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c12c(C(=O)N3CC(c4cc(C(=O)O)ccc4)CCC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H24N4O3/c1-13-10-14(2)26-20(23-13)19(15(3)24-26)21(27)25-9-5-8-18(12-25)16-6-4-7-17(11-16)22(28)29/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3,(H,28,29)
• InChIKey: IRWWQXUGWGNYKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.042459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94974715
• LogD (pH = 7.4): -0.71511185
• Log P: 2.4199924
• 摩尔折射率: 120.9429 cm^3
• 极化性: 40.935448 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: 1.38
• LOG S: -3.24
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3