5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 436240
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(nc(c3)C)c(c1)C)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cc(C)n2c(n1)cc(n2)C)C(=O)O
• InChI: InChI=1S/C18H20N6O3/c1-4-23-14-5-6-22(9-12(14)16(21-23)18(26)27)17(25)13-8-11(3)24-15(19-13)7-10(2)20-24/h7-8H,4-6,9H2,1-3H3,(H,26,27)
• InChIKey: VPHMVTJCVMFSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1741393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3897781
• LogD (pH = 7.4): -2.505184
• Log P: 0.65533054
• 摩尔折射率: 120.4609 cm^3
• 极化性: 35.99533 Å^3
• 极化表面积: 105.62 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: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.95
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3