1-[(3-methylphenyl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine

• ChemBase编号: 742873
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)c2n(nc1)CCCC2
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C20H26N4O/c1-16-5-4-6-17(13-16)15-22-9-11-23(12-10-22)20(25)18-14-21-24-8-3-2-7-19(18)24/h4-6,13-14H,2-3,7-12,15H2,1H3
• InChIKey: ZKQIHZLQEBKJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• 别名: 3-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydropyrazolo[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): 1.052796
• LogD (pH = 7.4): 2.3551767
• Log P: 2.477232
• 摩尔折射率: 112.0802 cm^3
• 极化性: 37.813362 Å^3
• 极化表面积: 41.37 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: 1.78
• LOG S: -3.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3