N-cyclopropyl-5-[(4-oxo-4H-chromen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 465281
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nn2c(c1)CN(Cc1c(=O)c3c(oc1)cccc3)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1coc2c(c1=O)cccc2)NC1CC1
• InChI: InChI=1S/C20H20N4O3/c25-19-13(12-27-18-4-2-1-3-16(18)19)10-23-7-8-24-15(11-23)9-17(22-24)20(26)21-14-5-6-14/h1-4,9,12,14H,5-8,10-11H2,(H,21,26)
• InChIKey: HAXSNTTWQGDYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(4-oxo-4H-chromen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(4-oxochromen-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(4-oxo-4H-chromen-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.167959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2920898
• LogD (pH = 7.4): 1.3191903
• Log P: 1.319547
• 摩尔折射率: 111.3855 cm^3
• 极化性: 37.75341 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4