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

• ChemBase编号: 661684
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(C(c1ccco1)C)C
• InChI: InChI=1S/C17H17FN4O2/c1-12(16-4-3-9-24-16)21(2)17(23)15-11-22(20-19-15)10-13-5-7-14(18)8-6-13/h3-9,11-12H,10H2,1-2H3
• InChIKey: FYEJCCYKJYGQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[1-(2-furyl)ethyl]-N-methyl-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): 2.7725425
• LogD (pH = 7.4): 2.7725427
• Log P: 2.7725427
• 摩尔折射率: 98.0695 cm^3
• 极化性: 32.16768 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: 0.94
• LOG S: -2.4
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5