4-chloro-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 479574
• 分子式: C16H15ClF3N3O2
• 平均质量: 373.7574096
• 单一同位素质量: 373.08048908
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C16H15ClF3N3O2/c1-22-13(12(17)14(21-22)16(18,19)20)15(24)23-7-6-11(23)9-4-3-5-10(8-9)25-2/h3-5,8,11H,6-7H2,1-2H3
• InChIKey: QGSIIGNDXZBFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 4-chloro-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazole
• 别名: 4-chloro-5-{[2-(3-methoxyphenyl)azetidin-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): 3.0018466
• LogD (pH = 7.4): 3.0018466
• Log P: 3.0018466
• 摩尔折射率: 97.7596 cm^3
• 极化性: 31.879803 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: 2.69
• LOG S: -4.22
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4