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

• ChemBase编号: 566687
• 分子式: C18H21F3N4O3
• 平均质量: 398.3795496
• 单一同位素质量: 398.15657521
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H21F3N4O3/c1-4-11(2)15(17(27)28-3)22-16(26)14-10-25(24-23-14)9-12-6-5-7-13(8-12)18(19,20)21/h5-8,10-11,15H,4,9H2,1-3H3,(H,22,26)/t11-,15-/m0/s1
• InChIKey: QVOQXWYFXPKGMQ-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.767639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6074235
• LogD (pH = 7.4): 3.6074073
• Log P: 3.6074238
• 摩尔折射率: 106.452 cm^3
• 极化性: 35.36411 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.88
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6