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

• ChemBase编号: 559484
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c2n(nc1)cccc2
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnn2c1cccc2)c1ccccc1C
• InChI: InChI=1S/C20H22N4O/c1-15-7-3-4-8-18(15)22-11-12-23(16(2)14-22)20(25)17-13-21-24-10-6-5-9-19(17)24/h3-10,13,16H,11-12,14H2,1-2H3
• InChIKey: DOXFFHSMMGLTKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4609463
• LogD (pH = 7.4): 3.469304
• Log P: 3.4694116
• 摩尔折射率: 110.8583 cm^3
• 极化性: 37.773052 Å^3
• 极化表面积: 40.85 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: 2
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.39
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2