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

• ChemBase编号: 680160
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(N)ccn1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H18N6O2/c20-13-6-7-21-17(10-13)19(27)24-8-9-25-15(12-24)11-16(23-25)18(26)22-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H2,20,21)(H,22,26)
• InChIKey: HUTWBKFTIBDNCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8982267
• LogD (pH = 7.4): 0.9877513
• Log P: 0.98903465
• 摩尔折射率: 113.6873 cm^3
• 极化性: 37.245876 Å^3
• 极化表面积: 106.14 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: 2
• Log P: 0.85
• LOG S: -2.57
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3