5-methyl-2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-3-carboxamide

• ChemBase编号: 381226
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H20N4O2/c1-13-9-17(18(25-13)14-5-3-2-4-6-14)19(24)21-11-15-10-16-12-20-7-8-23(16)22-15/h2-6,9-10,20H,7-8,11-12H2,1H3,(H,21,24)
• InChIKey: AQQWXBGRURUHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-3-carboxamide
• IUPAC传统名: 5-methyl-2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-3-carboxamide
• 别名: 5-methyl-2-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.854379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5996989
• LogD (pH = 7.4): 1.0686246
• Log P: 1.4952255
• 摩尔折射率: 106.8602 cm^3
• 极化性: 37.22702 Å^3
• 极化表面积: 72.09 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.91
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 4