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

• ChemBase编号: 670505
• 分子式: C14H14F3N5O2
• 平均质量: 341.2884696
• 单一同位素质量: 341.10995937
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H14F3N5O2/c1-8(12(18)23)19-13(24)11-7-22(21-20-11)6-9-3-2-4-10(5-9)14(15,16)17/h2-5,7-8H,6H2,1H3,(H2,18,23)(H,19,24)/t8-/m0/s1
• InChIKey: VYXJVUKOENXSJL-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)formamido]propanamide
• IUPAC传统名: (2S)-2-[(1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazol-4-yl)formamido]propanamide
• 别名: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.787222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.322523
• LogD (pH = 7.4): 1.3225075
• Log P: 1.3225232
• 摩尔折射率: 89.9085 cm^3
• 极化性: 28.543367 Å^3
• 极化表面积: 102.9 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: 2
• Log P: 0.23
• LOG S: -3.19
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6