methyl 5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 724014
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1c(nn(c1)CC)C)C2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)C(=O)Nc1cn(nc1C)CC
• InChI: InChI=1S/C15H20N6O3/c1-4-21-8-12(9(2)19-21)16-15(23)20-6-5-11-10(7-20)13(18-17-11)14(22)24-3/h8H,4-7H2,1-3H3,(H,16,23)(H,17,18)
• InChIKey: TWYWMQZAFXIYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-[(1-ethyl-3-methylpyrazol-4-yl)carbamoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: methyl 5-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)amino]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.554105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18971309
• LogD (pH = 7.4): 0.18701145
• Log P: 0.18997352
• 摩尔折射率: 100.8854 cm^3
• 极化性: 32.415718 Å^3
• 极化表面积: 105.14 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: 2
• Log P: 0.05
• LOG S: -2.98
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 4