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

• ChemBase编号: 474437
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C1OCCC1)C
• Canonical SMILES: CN(C(=O)C1CCCO1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H21N3O2/c1-9-11(10(2)15-14-9)6-7-16(3)13(17)12-5-4-8-18-12/h12H,4-8H2,1-3H3,(H,14,15)
• InChIKey: RPZFIZZSTLTZFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.505553
• LogD (pH = 7.4): 0.5089029
• Log P: 0.5089458
• 摩尔折射率: 70.7952 cm^3
• 极化性: 26.582024 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.46
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4