5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 625029
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)Nc3ccccc3)CC2)c(nns1)C
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1snnc1C)Nc1ccccc1
• InChI: InChI=1S/C17H16N6O2S/c1-11-15(26-21-19-11)17(25)22-7-8-23-13(10-22)9-14(20-23)16(24)18-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,18,24)
• InChIKey: ISUVVKSHRMODLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5023292
• LogD (pH = 7.4): 1.502327
• Log P: 1.50233
• 摩尔折射率: 110.1894 cm^3
• 极化性: 35.78047 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.44
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3