3,5-dimethyl-1-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazole

• ChemBase编号: 854988
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C(C(F)(F)F)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O/c1-11-10-12(2)23(21-11)14-7-5-13(6-8-14)16(24)22-9-3-4-15(22)17(18,19)20/h5-8,10,15H,3-4,9H2,1-2H3
• InChIKey: BEPKTOZZMUIVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}pyrazole
• 别名: 3,5-dimethyl-1-(4-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}phenyl)-1H-pyrazole

理论计算性质

JChem

• 极化性: 31.472626 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1073344
• LogD (pH = 7.4): 3.1086323
• Log P: 3.108649
• 摩尔折射率: 85.694 cm^3

Provided by Chembridge

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.52