[(2S)-1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 611416
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)nnn(c1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)13-6-2-1-4-11(13)8-22-9-14(20-21-22)15(25)23-7-3-5-12(23)10-24/h1-2,4,6,9,12,24H,3,5,7-8,10H2/t12-/m0/s1
• InChIKey: LWZFVIDUBZFMID-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0818567
• LogD (pH = 7.4): 2.081857
• Log P: 2.081857
• 摩尔折射率: 95.908 cm^3
• 极化性: 30.814425 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.03
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4