4-[(diethylamino)methyl]-5-ethyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]furan-2-carboxamide

• ChemBase编号: 318086
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)c1oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)Nc1ccnn1C(C(C)C)C)CC
• InChI: InChI=1S/C20H32N4O2/c1-7-17-16(13-23(8-2)9-3)12-18(26-17)20(25)22-19-10-11-21-24(19)15(6)14(4)5/h10-12,14-15H,7-9,13H2,1-6H3,(H,22,25)
• InChIKey: NOWVABABQBHJQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.766704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.078959
• LogD (pH = 7.4): 2.852662
• Log P: 3.680503
• 摩尔折射率: 118.0157 cm^3
• 极化性: 40.082394 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 3.98
• LOG S: -5.23
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 9