4-{1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 595266
• 分子式: C17H14F3N5O
• 平均质量: 361.3211696
• 单一同位素质量: 361.11504475
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1CC(C1)c1ccncc1)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H14F3N5O/c1-10-6-14(17(18,19)20)25-15(22-10)7-13(23-25)16(26)24-8-12(9-24)11-2-4-21-5-3-11/h2-7,12H,8-9H2,1H3
• InChIKey: BXIGEYWILPWSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azetidin-3-yl}pyridine
• 别名: 5-methyl-2-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4355952
• LogD (pH = 7.4): 1.5482234
• Log P: 1.5499251
• 摩尔折射率: 97.967 cm^3
• 极化性: 31.693596 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: -0.4
• LOG S: -1.5
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3