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

• ChemBase编号: 445274
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1ccc(cc1)F)Cc1onc(n1)CC
• InChI: InChI=1S/C17H19FN6O2/c1-3-15-19-16(26-21-15)11-23(4-2)17(25)14-10-24(22-20-14)9-12-5-7-13(18)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3
• InChIKey: GKHKOQVIVKQUBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5447562
• LogD (pH = 7.4): 2.5447562
• Log P: 2.5447562
• 摩尔折射率: 105.2028 cm^3
• 极化性: 34.0884 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.16
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7