3-butyl-1-methyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 414131
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)c2n(nc1)cccc2
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C17H22N4O2/c1-3-4-7-15-17(23)19(2)10-11-20(15)16(22)13-12-18-21-9-6-5-8-14(13)21/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3
• InChIKey: IXEAOKMFZLIEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-one
• 别名: 3-butyl-1-methyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088905
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7284567
• LogD (pH = 7.4): 1.7284671
• Log P: 1.7284672
• 摩尔折射率: 98.8008 cm^3
• 极化性: 33.84728 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.28
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4