4-[(diethylamino)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethylfuran-2-carboxamide

• ChemBase编号: 595182
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(cc(oc1CC)C(=O)NCCc1c([nH]nc1C)C)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCc1c(C)n[nH]c1C)CC
• InChI: InChI=1S/C19H30N4O2/c1-6-17-15(12-23(7-2)8-3)11-18(25-17)19(24)20-10-9-16-13(4)21-22-14(16)5/h11H,6-10,12H2,1-5H3,(H,20,24)(H,21,22)
• InChIKey: ZXVHZCDENSISFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethylfuran-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethylfuran-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.202182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.50881386
• LogD (pH = 7.4): 1.2686712
• Log P: 2.133155
• 摩尔折射率: 102.9338 cm^3
• 极化性: 37.980003 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.7
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 9