5-(2-hydroxy-4-methylpentanoyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 331711
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)C(CC(C)C)O)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(CC(C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)O)C
• InChI: InChI=1S/C19H24N4O3/c1-13(2)10-17(24)19(26)22-8-9-23-15(12-22)11-16(21-23)18(25)20-14-6-4-3-5-7-14/h3-7,11,13,17,24H,8-10,12H2,1-2H3,(H,20,25)
• InChIKey: GIONNUPQLGXIGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8012341
• LogD (pH = 7.4): 1.8012309
• Log P: 1.8012346
• 摩尔折射率: 110.715 cm^3
• 极化性: 37.447212 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 1.95
• LOG S: -3.47
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5