methyl (2S)-1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 592793
• 分子式: C17H17F3N4O3
• 平均质量: 382.3370896
• 单一同位素质量: 382.12527508
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)nnn(c1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O3/c1-27-16(26)14-7-4-8-24(14)15(25)13-10-23(22-21-13)9-11-5-2-3-6-12(11)17(18,19)20/h2-3,5-6,10,14H,4,7-9H2,1H3/t14-/m0/s1
• InChIKey: CPGQYFVHENCMGE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5480254
• LogD (pH = 7.4): 2.5480256
• Log P: 2.5480256
• 摩尔折射率: 100.5445 cm^3
• 极化性: 32.863976 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -4.14
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4