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

• ChemBase编号: 396517
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nn2c(c1)CN(c1nc(ncc1C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H20N6O/c1-13-11-20-14(2)21-18(13)24-8-9-25-16(12-24)10-17(23-25)19(26)22-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,26)
• InChIKey: JPNCAJMZQSBKIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.461521
• LogD (pH = 7.4): 3.0818837
• Log P: 3.1008337
• 摩尔折射率: 113.716 cm^3
• 极化性: 36.94628 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.95
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3