N-[furan-2-yl(phenyl)methyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 710553
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-22-9-10-23-15(13-22)12-16(21-23)19(24)20-18(17-8-5-11-25-17)14-6-3-2-4-7-14/h2-8,11-12,18H,9-10,13H2,1H3,(H,20,24)
• InChIKey: HJESZXCYFJIVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[furan-2-yl(phenyl)methyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[furan-2-yl(phenyl)methyl]-5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-furyl(phenyl)methyl]-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.896578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6319379
• LogD (pH = 7.4): 2.1088867
• Log P: 2.1201055
• 摩尔折射率: 106.302 cm^3
• 极化性: 35.94912 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.87
• LOG S: -3.25
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4