4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-carbonyl]morpholine

• ChemBase编号: 856787
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(c2c([nH]nc2C)C)oc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(o1)c1c(C)n[nH]c1C)N1CCOCC1
• InChI: InChI=1S/C14H17N3O3/c1-9-13(10(2)16-15-9)11-3-4-12(20-11)14(18)17-5-7-19-8-6-17/h3-4H,5-8H2,1-2H3,(H,15,16)
• InChIKey: XDPOXOLHFOVRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-carbonyl]morpholine
• 别名: 4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-furoyl]morpholine

理论计算性质

JChem

• Acid pKa: 13.886666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3140087
• LogD (pH = 7.4): 0.31530964
• Log P: 0.3153264
• 摩尔折射率: 74.8375 cm^3
• 极化性: 28.6716 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.05
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2