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

• ChemBase编号: 435189
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1n(c(c(c1C)CCNC(=O)C1COCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCOC1)C
• InChI: InChI=1S/C14H23N3O2/c1-4-17-11(3)13(10(2)16-17)5-7-15-14(18)12-6-8-19-9-12/h12H,4-9H2,1-3H3,(H,15,18)
• InChIKey: SBSPBVKZYXAUTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.619245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45213047
• LogD (pH = 7.4): 0.45443666
• Log P: 0.45446616
• 摩尔折射率: 86.1191 cm^3
• 极化性: 28.338867 Å^3
• 极化表面积: 56.15 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: 0.1
• LOG S: -2.96
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4