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

• ChemBase编号: 358453
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-26-11-13-5-6-23(8-13)16(25)15-10-24(22-21-15)9-12-3-2-4-14(7-12)17(18,19)20/h2-4,7,10,13H,5-6,8-9,11H2,1H3
• InChIKey: VSEQRABNCBQHLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.325169
• LogD (pH = 7.4): 2.3251693
• Log P: 2.3251693
• 摩尔折射率: 100.9982 cm^3
• 极化性: 32.687756 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -4.49
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4