4-[(diethylamino)methyl]-5-ethyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]furan-2-carboxamide

• ChemBase编号: 393835
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(cc(oc1CC)C(=O)NCCCn1ncnc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCCn1cncn1)CC
• InChI: InChI=1S/C17H27N5O2/c1-4-15-14(11-21(5-2)6-3)10-16(24-15)17(23)19-8-7-9-22-13-18-12-20-22/h10,12-13H,4-9,11H2,1-3H3,(H,19,23)
• InChIKey: VPGJDSSAMSXFOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.25345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5509213
• LogD (pH = 7.4): 0.22345528
• Log P: 1.0879263
• 摩尔折射率: 107.1695 cm^3
• 极化性: 35.43335 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.35
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 10