3-[5-(2,3-dihydro-1-benzofuran-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 641677
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCN(C(=O)c1cc3c(OCC3)cc1)C2
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C21H26N4O3/c1-14(2)22-20(26)6-4-17-12-18-13-24(8-9-25(18)23-17)21(27)16-3-5-19-15(11-16)7-10-28-19/h3,5,11-12,14H,4,6-10,13H2,1-2H3,(H,22,26)
• InChIKey: INPZHBQWKZACLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dihydro-1-benzofuran-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-[5-(2,3-dihydro-1-benzofuran-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-isopropylpropanamide
• 别名: 3-[5-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.310915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2005662
• LogD (pH = 7.4): 1.2006136
• Log P: 1.2006142
• 摩尔折射率: 117.4982 cm^3
• 极化性: 40.184208 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5