3-propyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 349589
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1nncn1CCC
• InChI: InChI=1S/C13H20N6O/c1-3-5-10-7-11(17-16-10)13(20)14-8-12-18-15-9-19(12)6-4-2/h7,9H,3-6,8H2,1-2H3,(H,14,20)(H,16,17)
• InChIKey: XUQQENYVGADYSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.790721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3696808
• LogD (pH = 7.4): 0.36822367
• Log P: 0.36994627
• 摩尔折射率: 78.6973 cm^3
• 极化性: 28.27712 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.2
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7