1-(2-methoxyphenyl)-2,2-dimethyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine

• ChemBase编号: 477035
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)c2n(nc1)cccc2
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-21(2)15-23(12-13-24(21)18-9-4-5-10-19(18)27-3)20(26)16-14-22-25-11-7-6-8-17(16)25/h4-11,14H,12-13,15H2,1-3H3
• InChIKey: WMVISBDPECJVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• 别名: 3-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0786476
• LogD (pH = 7.4): 3.0788925
• Log P: 3.0788956
• 摩尔折射率: 116.9185 cm^3
• 极化性: 40.362377 Å^3
• 极化表面积: 50.08 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: 2.14
• LOG S: -3.69
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3