4-{1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 495475
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CC(C1)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C20H19FN4O/c1-13-19(14(2)25(23-13)18-5-3-17(21)4-6-18)20(26)24-11-16(12-24)15-7-9-22-10-8-15/h3-10,16H,11-12H2,1-2H3
• InChIKey: MNWHOEDLBABCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]azetidin-3-yl}pyridine
• 别名: 4-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0000558
• LogD (pH = 7.4): 2.112876
• Log P: 2.1145802
• 摩尔折射率: 98.5 cm^3
• 极化性: 36.91228 Å^3
• 极化表面积: 51.02 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: 1.76
• LOG S: -1.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3