N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 677150
• 分子式: C22H16F4N4O
• 平均质量: 428.3822528
• 单一同位素质量: 428.12602403
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2nnn(c2)Cc2cccc3c2cccc3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C22H16F4N4O/c23-18-9-14(8-17(10-18)22(24,25)26)11-27-21(31)20-13-30(29-28-20)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-10,13H,11-12H2,(H,27,31)
• InChIKey: BWZMEDXZMMPTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.649086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9393697
• LogD (pH = 7.4): 4.939348
• Log P: 4.93937
• 摩尔折射率: 118.787 cm^3
• 极化性: 40.08694 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -7.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5