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

• ChemBase编号: 791280
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1oc(c(c1)CN(CC)CC)CC)C(C)C
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C)CC
• InChI: InChI=1S/C22H36N4O2/c1-9-20-18(13-25(10-2)11-3)12-21(28-20)22(27)26(15(4)5)14-19-16(6)23-24(8)17(19)7/h12,15H,9-11,13-14H2,1-8H3
• InChIKey: RONFFABFRVXEIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3284316
• LogD (pH = 7.4): 2.104608
• Log P: 2.965229
• 摩尔折射率: 127.4589 cm^3
• 极化性: 43.418217 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 3.23
• LOG S: -4.79
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 9