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

• ChemBase编号: 544541
• 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)c1ccncc1)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1ccncc1)C(=O)O
• InChI: InChI=1S/C21H20N4O4/c1-29-16-4-2-14(3-5-16)12-25-18-8-11-24(13-17(18)19(23-25)21(27)28)20(26)15-6-9-22-10-7-15/h2-7,9-10H,8,11-13H2,1H3,(H,27,28)
• InChIKey: GNQXIXRPVAYMFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9297185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7572029
• LogD (pH = 7.4): -1.9026518
• Log P: 0.9168434
• 摩尔折射率: 117.5464 cm^3
• 极化性: 39.712875 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.39
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5