ethyl 5-(1-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-3-carboxylate

• ChemBase编号: 740224
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c1)c1cc(C(=O)OCC)cnc1
• Canonical SMILES: CCOC(=O)c1cncc(c1)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C18H20N6O3/c1-4-27-18(26)14-6-13(7-19-8-14)15-9-20-24(10-15)11-17(25)21-16-5-12(2)22-23(16)3/h5-10H,4,11H2,1-3H3,(H,21,25)
• InChIKey: SYVRXBUNFLSOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1-{[(2,5-dimethylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)pyridine-3-carboxylate
• 别名: ethyl 5-(1-{2-[(1,3-dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)nicotinate

理论计算性质

JChem

• Acid pKa: 13.067151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.750447
• LogD (pH = 7.4): 0.7517329
• Log P: 0.7517502
• 摩尔折射率: 121.8247 cm^3
• 极化性: 38.28017 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.94
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 7