N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(oxan-3-yl)acetamide

• ChemBase编号: 395016
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1(nc(cc1C)C)CCNC(=O)CC1COCCC1
• Canonical SMILES: O=C(CC1CCCOC1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C14H23N3O2/c1-11-8-12(2)17(16-11)6-5-15-14(18)9-13-4-3-7-19-10-13/h8,13H,3-7,9-10H2,1-2H3,(H,15,18)
• InChIKey: XYHJYSSIAOJOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(oxan-3-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-(oxan-3-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(tetrahydro-2H-pyran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.678665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43848163
• LogD (pH = 7.4): 0.44142354
• Log P: 0.44146118
• 摩尔折射率: 85.345 cm^3
• 极化性: 28.419197 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: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.58
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5