N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 537772
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C1OCCOC1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C1OCCOC1)C
• InChI: InChI=1S/C14H23N3O3/c1-4-5-17-11(3)12(10(2)16-17)8-15-14(18)13-9-19-6-7-20-13/h13H,4-9H2,1-3H3,(H,15,18)
• InChIKey: XCNHJDALGDOGAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.802918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3733829
• LogD (pH = 7.4): 0.37529248
• Log P: 0.37531704
• 摩尔折射率: 87.1656 cm^3
• 极化性: 29.058104 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.64
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5