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

• ChemBase编号: 530876
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nn2c(c1)CN(C(=O)C(CCC)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCCC(C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H24N4O2/c1-3-7-14(2)19(25)22-10-11-23-16(13-22)12-17(21-23)18(24)20-15-8-5-4-6-9-15/h4-6,8-9,12,14H,3,7,10-11,13H2,1-2H3,(H,20,24)
• InChIKey: SPORIQOFKMFJIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5484085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.928267
• LogD (pH = 7.4): 2.9282649
• Log P: 2.9282677
• 摩尔折射率: 109.2487 cm^3
• 极化性: 36.81027 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5