methyl 1-{[(2-ethyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 519130
• 分子式: C11H14N6O3
• 平均质量: 278.26726
• 单一同位素质量: 278.11273834
• SMILES: c1(nn(CC(=O)Nc2nn(nc2)CC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)Nc1cnn(n1)CC
• InChI: InChI=1S/C11H14N6O3/c1-3-17-12-6-9(15-17)13-10(18)7-16-5-4-8(14-16)11(19)20-2/h4-6H,3,7H2,1-2H3,(H,13,15,18)
• InChIKey: ICQFDUJYCUFTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[(2-ethyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-{[(2-ethyl-1,2,3-triazol-4-yl)carbamoyl]methyl}pyrazole-3-carboxylate
• 别名: methyl 1-{2-[(2-ethyl-2H-1,2,3-triazol-4-yl)amino]-2-oxoethyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.826774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20614153
• LogD (pH = 7.4): 0.20598936
• Log P: 0.2061438
• 摩尔折射率: 93.8707 cm^3
• 极化性: 25.743658 Å^3
• 极化表面积: 103.93 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: 0.34
• LOG S: -1.54
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 6