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

• ChemBase编号: 715439
• 分子式: C17H13F4N5O
• 平均质量: 379.3116328
• 单一同位素质量: 379.10562294
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H13F4N5O/c18-13-5-3-11(4-6-13)9-26-10-14(24-25-26)16(27)23-15(17(19,20)21)12-2-1-7-22-8-12/h1-8,10,15H,9H2,(H,23,27)
• InChIKey: WDURZKZNSHDJSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.638326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8081834
• LogD (pH = 7.4): 2.8683746
• Log P: 2.8692358
• 摩尔折射率: 99.3265 cm^3
• 极化性: 31.991741 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.29
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5