4-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 360532
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12n(ncc1CN1CC(c3ccc(C(=O)O)cc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H24N4O2/c1-14-10-15(2)25-20(23-14)19(11-22-25)13-24-9-3-4-18(12-24)16-5-7-17(8-6-16)21(26)27/h5-8,10-11,18H,3-4,9,12-13H2,1-2H3,(H,26,27)
• InChIKey: NBPDWPGVMCUMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9306242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19787058
• LogD (pH = 7.4): 0.19161052
• Log P: 0.20395817
• 摩尔折射率: 116.0223 cm^3
• 极化性: 39.595882 Å^3
• 极化表面积: 70.73 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: 2.94
• LOG S: -4.37
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4