N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 761307
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: n1(c(nnc1)CCNC(=O)C(n1nccc1)CC)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1nncn1CC
• InChI: InChI=1S/C13H20N6O/c1-3-11(19-9-5-7-16-19)13(20)14-8-6-12-17-15-10-18(12)4-2/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,14,20)
• InChIKey: IGECLHRBZCOUKT-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]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.9316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.076942466
• LogD (pH = 7.4): -0.07667945
• Log P: -0.076676086
• 摩尔折射率: 88.2381 cm^3
• 极化性: 28.557194 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: -0.07
• LOG S: -2.47
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7