N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 484033
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)c1[nH]nnc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C12H18N6O/c1-4-10-8(2)16-18(9(10)3)6-5-13-12(19)11-7-14-17-15-11/h7H,4-6H2,1-3H3,(H,13,19)(H,14,15,17)
• InChIKey: OIPXEQFUVCBCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1614237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32338423
• LogD (pH = 7.4): -0.7006219
• Log P: 0.40937394
• 摩尔折射率: 84.3308 cm^3
• 极化性: 26.37265 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.0
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5