1-[(4-methoxyphenyl)methyl]-5-(pyrimidine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 451451
• 分子式: C20H19N5O4
• 平均质量: 393.39596
• 单一同位素质量: 393.14370411
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncncc1)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1ccncn1)C(=O)O
• InChI: InChI=1S/C20H19N5O4/c1-29-14-4-2-13(3-5-14)10-25-17-7-9-24(11-15(17)18(23-25)20(27)28)19(26)16-6-8-21-12-22-16/h2-6,8,12H,7,9-11H2,1H3,(H,27,28)
• InChIKey: ZBBKYDVJCGGMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-5-(pyrimidine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-5-(pyrimidine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-methoxybenzyl)-5-(pyrimidin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -3.26
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: -0.14

JChem

• 摩尔折射率: 115.9956 cm^3
• 极化性: 38.864212 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.13214
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1143352
• LogD (pH = 7.4): -2.2294505
• Log P: 1.2273346