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

• ChemBase编号: 652258
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(nn2c(c1)CN(Cc1nccs1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1nccs1)Nc1ccccc1
• InChI: InChI=1S/C17H17N5OS/c23-17(19-13-4-2-1-3-5-13)15-10-14-11-21(7-8-22(14)20-15)12-16-18-6-9-24-16/h1-6,9-10H,7-8,11-12H2,(H,19,23)
• InChIKey: QMUSXOMFEUOLKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.550894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0022945
• LogD (pH = 7.4): 2.024848
• Log P: 2.0251462
• 摩尔折射率: 105.7221 cm^3
• 极化性: 35.22119 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4