3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 568195
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(CCc1[nH]nc(c1C)C)NCc1ccc(o1)C
• InChI: InChI=1S/C14H19N3O2/c1-9-4-5-12(19-9)8-15-14(18)7-6-13-10(2)11(3)16-17-13/h4-5H,6-8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: YJAKNNJSMAJKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-2H-pyrazol-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.722879
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1683629
• LogD (pH = 7.4): 1.1696302
• Log P: 1.1696465
• 摩尔折射率: 74.1903 cm^3
• 极化性: 27.472927 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 1.03
• LOG S: -3.48
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5