N,N-dimethyl-2-[methyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})amino]propanamide

• ChemBase编号: 373571
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: C(=O)(C(N(Cc1oc(c2n[nH]cc2)cc1)C)C)N(C)C
• Canonical SMILES: CC(C(=O)N(C)C)N(Cc1ccc(o1)c1cc[nH]n1)C
• InChI: InChI=1S/C14H20N4O2/c1-10(14(19)17(2)3)18(4)9-11-5-6-13(20-11)12-7-8-15-16-12/h5-8,10H,9H2,1-4H3,(H,15,16)
• InChIKey: GDGDVVRDSMWHAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8207354
• LogD (pH = 7.4): 0.6911876
• Log P: 0.9193071
• 摩尔折射率: 77.5148 cm^3
• 极化性: 30.584404 Å^3
• 极化表面积: 65.37 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: 1
• Log P: 1.5
• LOG S: -2.49
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5