N-ethyl-N-[(5-methylfuran-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 452487
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)c1ccccc1)Cc1ccc(o1)C
• InChI: InChI=1S/C17H18N4O2/c1-3-20(11-15-10-9-13(2)23-15)17(22)16-12-21(19-18-16)14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3
• InChIKey: RCIUYHONVHLFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-N-[(5-methyl-2-furyl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7031202
• LogD (pH = 7.4): 2.7031202
• Log P: 2.7031202
• 摩尔折射率: 88.1783 cm^3
• 极化性: 33.11759 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.13
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5