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

• ChemBase编号: 764908
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(cc(oc1CC)C(=O)NCc1n(ncc1)C)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1ccnn1C)CC
• InChI: InChI=1S/C17H26N4O2/c1-5-15-13(12-21(6-2)7-3)10-16(23-15)17(22)18-11-14-8-9-19-20(14)4/h8-10H,5-7,11-12H2,1-4H3,(H,18,22)
• InChIKey: HSSJMVRYBAIXBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.225511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0808017
• LogD (pH = 7.4): 0.6934371
• Log P: 1.5572395
• 摩尔折射率: 103.5311 cm^3
• 极化性: 34.378777 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.22
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8