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

• ChemBase编号: 555620
• 分子式: C12H16N6O3
• 平均质量: 292.29384
• 单一同位素质量: 292.1283884
• SMILES: n1(nc(cn1)NC(=O)Cn1nc(cc1)C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)Nc1cnn(n1)C(C)C
• InChI: InChI=1S/C12H16N6O3/c1-8(2)18-13-6-10(16-18)14-11(19)7-17-5-4-9(15-17)12(20)21-3/h4-6,8H,7H2,1-3H3,(H,14,16,19)
• InChIKey: OMCQPLUNJNMIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.825824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62271655
• LogD (pH = 7.4): 0.622564
• Log P: 0.6227188
• 摩尔折射率: 98.2895 cm^3
• 极化性: 27.562807 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: 0.65
• LOG S: -1.88
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 6