3,5-dimethyl-1-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)-1H-pyrazole

• ChemBase编号: 611627
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)C(=O)c1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C17H19N5O/c1-11-4-5-16-18-15(10-20(16)7-11)17(23)21-8-14(9-21)22-13(3)6-12(2)19-22/h4-7,10,14H,8-9H2,1-3H3
• InChIKey: XQNDMRYKLJDEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)pyrazole
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3939708
• LogD (pH = 7.4): 1.4054208
• Log P: 1.4055681
• 摩尔折射率: 99.9122 cm^3
• 极化性: 32.62214 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.33
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2