3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(furan-3-ylmethyl)-N-methylpropanamide

• ChemBase编号: 846624
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1cocc1)C
• Canonical SMILES: CN(C(=O)CCc1c(C)n[nH]c1C)Cc1ccoc1
• InChI: InChI=1S/C14H19N3O2/c1-10-13(11(2)16-15-10)4-5-14(18)17(3)8-12-6-7-19-9-12/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
• InChIKey: LNVBIACJXWULTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(furan-3-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(furan-3-ylmethyl)-N-methylpropanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-furylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1923797
• LogD (pH = 7.4): 1.1957631
• Log P: 1.1958064
• 摩尔折射率: 74.1368 cm^3
• 极化性: 27.54452 Å^3
• 极化表面积: 62.13 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: 1.43
• LOG S: -2.33
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5