N-methyl-N-[(1S)-1-phenylethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 324970
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N([C@H](c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)[C@H](c1ccccc1)C
• InChI: InChI=1S/C20H19F3N4O/c1-14(16-8-4-3-5-9-16)26(2)19(28)18-13-27(25-24-18)12-15-7-6-10-17(11-15)20(21,22)23/h3-11,13-14H,12H2,1-2H3/t14-/m0/s1
• InChIKey: TUJITTZEVNSAJC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1S)-1-phenylethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1S)-1-phenylethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(1S)-1-phenylethyl]-1-[3-(trifluoromethyl)benzyl]-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): 4.4474425
• LogD (pH = 7.4): 4.4474425
• Log P: 4.4474425
• 摩尔折射率: 111.4359 cm^3
• 极化性: 36.620266 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6