N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 828889
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C14H22N6O/c1-5-7-19-10(2)13(9-16-19)14(21)15-6-8-20-12(4)17-11(3)18-20/h9H,5-8H2,1-4H3,(H,15,21)
• InChIKey: GDFOIJQWXKENMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54242283
• LogD (pH = 7.4): 0.5433789
• Log P: 0.5433913
• 摩尔折射率: 104.5904 cm^3
• 极化性: 29.949646 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.74
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6