2-methyl-4-(2-methylphenyl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperazine

• ChemBase编号: 847306
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cccc2n1ncc2)c1ccccc1C
• InChI: InChI=1S/C20H22N4O/c1-15-6-3-4-8-18(15)22-12-13-23(16(2)14-22)20(25)19-9-5-7-17-10-11-21-24(17)19/h3-11,16H,12-14H2,1-2H3
• InChIKey: OWBUSJOSQKFRCG-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-7-carbonyl}piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperazine
• 别名: 7-{[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): 3.3809059
• LogD (pH = 7.4): 3.3893046
• Log P: 3.3894126
• 摩尔折射率: 110.7358 cm^3
• 极化性: 37.771587 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