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

• ChemBase编号: 830052
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: O=C(N(Cc1ccc(o1)C)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H21N3O3/c1-10-6-7-14(22-10)8-18(5)15(21)9-19-12(3)16(13(4)20)11(2)17-19/h6-7H,8-9H2,1-5H3
• InChIKey: TVUNUBXIKFVOGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3918363
• LogD (pH = 7.4): 0.3923522
• Log P: 0.39235878
• 摩尔折射率: 94.9588 cm^3
• 极化性: 31.234634 Å^3
• 极化表面积: 68.34 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: 0
• Log P: 1.62
• LOG S: -2.8
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5