1-(4-phenyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)ethan-1-one

• ChemBase编号: 318418
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)c2n(nc1)CCCC2
• Canonical SMILES: CC(=O)C1(CCN(CC1)C(=O)c1cnn2c1CCCC2)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-16(25)21(17-7-3-2-4-8-17)10-13-23(14-11-21)20(26)18-15-22-24-12-6-5-9-19(18)24/h2-4,7-8,15H,5-6,9-14H2,1H3
• InChIKey: JDRZZKZXSNXLAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-phenyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)ethanone
• 别名: 1-[4-phenyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4847343
• LogD (pH = 7.4): 2.4847717
• Log P: 2.4847722
• 摩尔折射率: 112.9053 cm^3
• 极化性: 38.28025 Å^3
• 极化表面积: 55.2 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: 1.79
• LOG S: -3.29
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3