3,5-dimethyl-1-{1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase编号: 689929
• 分子式: C16H18F3N3
• 平均质量: 309.3294296
• 单一同位素质量: 309.14528225
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(c(c(cc2)F)F)F)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C16H18F3N3/c1-10-7-11(2)22(20-10)13-5-6-21(9-13)8-12-3-4-14(17)16(19)15(12)18/h3-4,7,13H,5-6,8-9H2,1-2H3
• InChIKey: BWWSYLIEJDIEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-{1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl}pyrazole
• 别名: 3,5-dimethyl-1-[1-(2,3,4-trifluorobenzyl)-3-pyrrolidinyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5948529
• LogD (pH = 7.4): 2.7667716
• Log P: 2.8514626
• 摩尔折射率: 90.5501 cm^3
• 极化性: 29.25879 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.83
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3