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

• ChemBase编号: 698709
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(C2CN(C(=O)c3cn4c(nc(c4)c4ccccc4)cc3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-15-10-16(2)27(24-15)19-12-26(13-19)22(28)18-8-9-21-23-20(14-25(21)11-18)17-6-4-3-5-7-17/h3-11,14,19H,12-13H2,1-2H3
• InChIKey: OXIDDIKDFYKOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}azetidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}azetidin-3-yl)pyrazole
• 别名: 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-2-phenylimidazo[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): 2.349112
• LogD (pH = 7.4): 2.5363476
• Log P: 2.5393722
• 摩尔折射率: 120.0072 cm^3
• 极化性: 41.79862 Å^3
• 极化表面积: 55.43 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: 2.02
• LOG S: -3.63
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3