4-chloro-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 378797
• 分子式: C14H15ClF3N5O
• 平均质量: 361.7500096
• 单一同位素质量: 361.09172247
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3N5O/c1-7-4-8(2)23(19-7)9-5-22(6-9)13(24)11-10(15)12(14(16,17)18)20-21(11)3/h4,9H,5-6H2,1-3H3
• InChIKey: YAKAXHFEHFTZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 4-chloro-5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazole
• 别名: 4-chloro-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)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): 1.9329021
• LogD (pH = 7.4): 1.9355634
• Log P: 1.9355974
• 摩尔折射率: 104.552 cm^3
• 极化性: 29.81795 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.13
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2