methyl 3-(2,4-dimethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase编号: 459298
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)OC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]c2c1CN(CC2)C(=O)OC
• InChI: InChI=1S/C16H19N3O4/c1-21-10-4-5-11(14(8-10)22-2)15-12-9-19(16(20)23-3)7-6-13(12)17-18-15/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
• InChIKey: HYXZXTLPCLRGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,4-dimethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC传统名: methyl 3-(2,4-dimethoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• 别名: methyl 3-(2,4-dimethoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate

理论计算性质

JChem

• Acid pKa: 14.010738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5138817
• LogD (pH = 7.4): 1.5139326
• Log P: 1.5139334
• 摩尔折射率: 85.171 cm^3
• 极化性: 33.504013 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.15
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4