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

• ChemBase编号: 385199
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCCc1nncn1CC
• InChI: InChI=1S/C14H22N6O/c1-4-8-20-9-12(11(3)18-20)14(21)15-7-6-13-17-16-10-19(13)5-2/h9-10H,4-8H2,1-3H3,(H,15,21)
• InChIKey: GWDZTZSZDRXSSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.491727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02203982
• LogD (pH = 7.4): 0.022333337
• Log P: 0.022337396
• 摩尔折射率: 94.2559 cm^3
• 极化性: 30.03159 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 0.76
• LOG S: -1.97
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7