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

• ChemBase编号: 647799
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1COCC1)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)C1COCC1)C(=O)O
• InChI: InChI=1S/C21H25N3O5/c1-28-16-4-2-14(3-5-16)6-10-24-18-7-9-23(20(25)15-8-11-29-13-15)12-17(18)19(22-24)21(26)27/h2-5,15H,6-13H2,1H3,(H,26,27)
• InChIKey: LSOIVVGGAWRERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-(oxolane-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-(tetrahydrofuran-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0094161
• LogD (pH = 7.4): -2.1248887
• Log P: 1.331826
• 摩尔折射率: 117.7835 cm^3
• 极化性: 40.351105 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.9
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6