2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 817521
• 分子式: C15H16F2N4O
• 平均质量: 306.3105464
• 单一同位素质量: 306.12921759
• SMILES: n1(nc(cc1C)C(F)F)CC(=O)N1CC(C1)c1ccncc1
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)Cn1nc(cc1C)C(F)F
• InChI: InChI=1S/C15H16F2N4O/c1-10-6-13(15(16)17)19-21(10)9-14(22)20-7-12(8-20)11-2-4-18-5-3-11/h2-6,12,15H,7-9H2,1H3
• InChIKey: UWRUHCHWDXBPEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-(pyridin-4-yl)azetidin-1-yl]ethanone
• 别名: 4-(1-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4346516
• LogD (pH = 7.4): 0.5472922
• Log P: 0.54899406
• 摩尔折射率: 87.7925 cm^3
• 极化性: 28.634682 Å^3
• 极化表面积: 51.02 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: 0.69
• LOG S: -0.72
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4