N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 628137
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CCCn1ncnc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CCCn1ncnc1)C
• InChI: InChI=1S/C14H22N6O/c1-4-20-12(3)13(11(2)18-20)8-16-14(21)6-5-7-19-10-15-9-17-19/h9-10H,4-8H2,1-3H3,(H,16,21)
• InChIKey: UEFYAUHBKIOEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.152096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.027140811
• LogD (pH = 7.4): -0.024978083
• Log P: -0.024950445
• 摩尔折射率: 104.3992 cm^3
• 极化性: 30.22614 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: -0.41
• LOG S: -2.28
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7