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

• ChemBase编号: 853845
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c12c(n[nH]c1CCN(c1nc(ccn1)C)C2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)c1nccc(n1)C
• InChI: InChI=1S/C13H15N5O2/c1-8-3-5-14-13(15-8)18-6-4-10-9(7-18)11(17-16-10)12(19)20-2/h3,5H,4,6-7H2,1-2H3,(H,16,17)
• InChIKey: VQJJCKYMIFPKAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.895837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9009937
• LogD (pH = 7.4): 0.91555095
• Log P: 0.91710806
• 摩尔折射率: 74.9392 cm^3
• 极化性: 27.05428 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.29
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3