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

• ChemBase编号: 336998
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ncc1)C)C2)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccnn1C)C(=O)O
• InChI: InChI=1S/C21H23N5O4/c1-24-18(7-10-22-24)20(27)25-11-9-17-16(13-25)19(21(28)29)23-26(17)12-8-14-3-5-15(30-2)6-4-14/h3-7,10H,8-9,11-13H2,1-2H3,(H,28,29)
• InChIKey: QAPHRFIUMTZGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-(1-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-(2-methylpyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -3.15

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.1356063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93974787
• LogD (pH = 7.4): -2.0551991
• Log P: 1.401517
• 摩尔折射率: 133.2392 cm^3
• 极化性: 40.98202 Å^3
• 极化表面积: 102.48 Å^2