1-[(4-methoxyphenyl)methyl]-5-(3-methylfuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 853069
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cco1)C)C2)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1occc1C)C(=O)O
• InChI: InChI=1S/C21H21N3O5/c1-13-8-10-29-19(13)20(25)23-9-7-17-16(12-23)18(21(26)27)22-24(17)11-14-3-5-15(28-2)6-4-14/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,26,27)
• InChIKey: JNPCOVWAXXAUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-5-(3-methylfuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-5-(3-methylfuran-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-methoxybenzyl)-5-(3-methyl-2-furoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.131293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0030125799
• LogD (pH = 7.4): -1.1181239
• Log P: 2.3386626
• 摩尔折射率: 117.1354 cm^3
• 极化性: 39.279404 Å^3
• 极化表面积: 97.8 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: 1.71
• LOG S: -3.54
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 5