methyl (2S)-2-({1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-3-methylbutanoate

• ChemBase编号: 410851
• 分子式: C16H18F2N4O3
• 平均质量: 352.3359264
• 单一同位素质量: 352.1346969
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C16H18F2N4O3/c1-9(2)14(16(24)25-3)19-15(23)13-8-22(21-20-13)7-10-11(17)5-4-6-12(10)18/h4-6,8-9,14H,7H2,1-3H3,(H,19,23)/t14-/m0/s1
• InChIKey: SVPXCICEYBYQJP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-({1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)-3-methylbutanoate
• 别名: methyl N-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 11.767423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5704103
• LogD (pH = 7.4): 2.570394
• Log P: 2.5704105
• 摩尔折射率: 96.3101 cm^3
• 极化性: 31.844118 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.36
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5