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

• ChemBase编号: 682583
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(C(=O)N(CCc2c([nH]nc2C)C)C)[nH]nnc1
• Canonical SMILES: CN(C(=O)c1[nH]nnc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H16N6O/c1-7-9(8(2)14-13-7)4-5-17(3)11(18)10-6-12-16-15-10/h6H,4-5H2,1-3H3,(H,13,14)(H,12,15,16)
• InChIKey: BHNVRNHCXIYNCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1369653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32843536
• LogD (pH = 7.4): -1.3630786
• Log P: -0.23720267
• 摩尔折射率: 69.6479 cm^3
• 极化性: 24.617035 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.03
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4