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

• ChemBase编号: 782494
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nccc1)Cc1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C20H21N5O4/c1-29-15-5-2-4-14(10-15)11-25-17-6-9-23(12-16(17)19(22-25)20(27)28)18(26)13-24-8-3-7-21-24/h2-5,7-8,10H,6,9,11-13H2,1H3,(H,27,28)
• InChIKey: SDAILKDDZSEDFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 127.4351 cm^3
• 极化性: 39.50237 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.1571622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3285047
• LogD (pH = 7.4): -2.4435282
• Log P: 0.73852503

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: 0.71
• LOG S: -2.69