5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 739873
• 分子式: C12H16F3N3O2
• 平均质量: 291.2695496
• 单一同位素质量: 291.11946143
• SMILES: c1(C(=O)N2[C@@H](COC)CCC2)cc(nn1C)C(F)(F)F
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O2/c1-17-9(6-10(16-17)12(13,14)15)11(19)18-5-3-4-8(18)7-20-2/h6,8H,3-5,7H2,1-2H3/t8-/m1/s1
• InChIKey: XRHPSDNVHGBCLH-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazole
• 别名: 5-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3013871
• LogD (pH = 7.4): 1.3013873
• Log P: 1.3013873
• 摩尔折射率: 77.5671 cm^3
• 极化性: 24.117035 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.36
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4