(2S)-4-methyl-2-[(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)formamido]pentanamide

• ChemBase编号: 821057
• 分子式: C17H20F3N5O2
• 平均质量: 383.3682096
• 单一同位素质量: 383.15690957
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H20F3N5O2/c1-10(2)7-13(15(21)26)22-16(27)14-9-25(24-23-14)8-11-5-3-4-6-12(11)17(18,19)20/h3-6,9-10,13H,7-8H2,1-2H3,(H2,21,26)(H,22,27)/t13-/m0/s1
• InChIKey: YCZMKEDGPXEGQT-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-[(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)formamido]pentanamide
• IUPAC传统名: (2S)-4-methyl-2-[(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazol-4-yl)formamido]pentanamide
• 别名: N~2~-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-L-leucinamide

理论计算性质

JChem

• Acid pKa: 11.783836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5766332
• LogD (pH = 7.4): 2.5766175
• Log P: 2.5766335
• 摩尔折射率: 103.5821 cm^3
• 极化性: 33.95748 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.78
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6