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

• ChemBase编号: 685845
• 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(CC2)c2ccc(cc2)OC)(C)C)c2n(nc1)cccc2
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-21(2)15-23(12-13-24(21)16-7-9-17(27-3)10-8-16)20(26)18-14-22-25-11-5-4-6-19(18)25/h4-11,14H,12-13,15H2,1-3H3
• InChIKey: UEWYIDNVFGZFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• 别名: 3-{[4-(4-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): 3.065132
• LogD (pH = 7.4): 3.0787196
• Log P: 3.0788956
• 摩尔折射率: 116.9185 cm^3
• 极化性: 40.36021 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: 1.93
• LOG S: -3.5
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3