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

• ChemBase编号: 470882
• 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)NCCn1nc(nc1C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C13H20N6O/c1-4-5-11-8-12(17-16-11)13(20)14-6-7-19-10(3)15-9(2)18-19/h8H,4-7H2,1-3H3,(H,14,20)(H,16,17)
• InChIKey: FULNFDBKNMBOLV-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]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.797059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6527752
• LogD (pH = 7.4): 0.65214926
• Log P: 0.6538508
• 摩尔折射率: 88.649 cm^3
• 极化性: 28.194881 Å^3
• 极化表面积: 88.49 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: 2
• Log P: -0.31
• LOG S: -2.26
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6