N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]oxane-4-carboxamide

• ChemBase编号: 616745
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)C1CCOCC1)C)C
• Canonical SMILES: CC(N(C(=O)C1CCOCC1)C)c1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-13(21(2)18(22)15-8-10-23-11-9-15)16-12-17(20-19-16)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,19,20)
• InChIKey: AOESARBNBCAOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]oxane-4-carboxamide
• 别名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0841455
• LogD (pH = 7.4): 2.084153
• Log P: 2.0841894
• 摩尔折射率: 90.2954 cm^3
• 极化性: 35.824814 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: 1.55
• LOG S: -2.81
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4