8-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 750758
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(C(=O)N2CC3N(CC2)CCNC3=O)c2n(nc1)cccc2
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C15H17N5O2/c21-14-13-10-19(8-7-18(13)6-4-16-14)15(22)11-9-17-20-5-2-1-3-12(11)20/h1-3,5,9,13H,4,6-8,10H2,(H,16,21)
• InChIKey: HPJDNCMPRMJOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{pyrazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.626151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47920418
• LogD (pH = 7.4): -0.4174052
• Log P: -0.4165569
• 摩尔折射率: 91.4796 cm^3
• 极化性: 30.978865 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.85
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 1