3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide

• ChemBase编号: 491741
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12n(ncc1CNC(=O)CCc1nn3c(c1)CNCC3)cccn2
• Canonical SMILES: O=C(NCc1cnn2c1nccc2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H19N7O/c24-15(3-2-13-8-14-11-17-5-7-22(14)21-13)19-9-12-10-20-23-6-1-4-18-16(12)23/h1,4,6,8,10,17H,2-3,5,7,9,11H2,(H,19,24)
• InChIKey: PTDUKVPFFNYYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.911733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6272547
• LogD (pH = 7.4): -0.9534162
• Log P: -0.51490283
• 摩尔折射率: 110.6498 cm^3
• 极化性: 33.62317 Å^3
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.22
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5