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

• ChemBase编号: 591893
• 分子式: C11H14N6O3
• 平均质量: 278.26726
• 单一同位素质量: 278.11273834
• SMILES: c1(nnn(c1)CC)NC(=O)Cn1nc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)Nc1nnn(c1)CC
• InChI: InChI=1S/C11H14N6O3/c1-3-16-6-9(13-15-16)12-10(18)7-17-5-4-8(14-17)11(19)20-2/h4-6H,3,7H2,1-2H3,(H,12,18)
• InChIKey: JEOZXNPPRGNWDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.843523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50096583
• LogD (pH = 7.4): 0.5008195
• Log P: 0.5009681
• 摩尔折射率: 93.2991 cm^3
• 极化性: 25.75677 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: -0.15
• LOG S: -2.41
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 6