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

• ChemBase编号: 865924
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnccc1)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C21H20N4O4/c1-29-16-6-4-14(5-7-16)12-25-18-8-10-24(13-17(18)19(23-25)21(27)28)20(26)15-3-2-9-22-11-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,27,28)
• InChIKey: XLWSQNASUJVXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.0056667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7313232
• LogD (pH = 7.4): -1.8975561
• Log P: 0.80917615
• 摩尔折射率: 117.5464 cm^3
• 极化性: 39.71348 Å^3

Provided by Chembridge

• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.46