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

• ChemBase编号: 528266
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1OCCOC1
• Canonical SMILES: Cc1cc(nn1CCNC(=O)C1COCCO1)C
• InChI: InChI=1S/C12H19N3O3/c1-9-7-10(2)15(14-9)4-3-13-12(16)11-8-17-5-6-18-11/h7,11H,3-6,8H2,1-2H3,(H,13,16)
• InChIKey: BJBMLWFGUHFOOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.848964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42974502
• LogD (pH = 7.4): -0.4268032
• Log P: -0.42676556
• 摩尔折射率: 77.3694 cm^3
• 极化性: 25.47737 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.23
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4