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

• ChemBase编号: 769825
• 分子式: C16H14N6O2S
• 平均质量: 354.38636
• 单一同位素质量: 354.08989472
• SMILES: c1(nn2c(c1)CN(C(=O)c1nnsc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1csnn1)Nc1ccccc1
• InChI: InChI=1S/C16H14N6O2S/c23-15(17-11-4-2-1-3-5-11)13-8-12-9-21(6-7-22(12)19-13)16(24)14-10-25-20-18-14/h1-5,8,10H,6-7,9H2,(H,17,23)
• InChIKey: KASGUJZYHMWYIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.548344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6243701
• LogD (pH = 7.4): 1.6243677
• Log P: 1.6243707
• 摩尔折射率: 105.4418 cm^3
• 极化性: 34.028713 Å^3
• 极化表面积: 93.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.23
• 极化表面积: 93.01 Å^2