2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 532375
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(nc(sc1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1csc(n1)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H17N5OS/c23-16(15-11-24-17(20-15)12-4-2-1-3-5-12)19-9-13-8-14-10-18-6-7-22(14)21-13/h1-5,8,11,18H,6-7,9-10H2,(H,19,23)
• InChIKey: WDRJRFOQZXOQDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.656284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43731815
• LogD (pH = 7.4): 1.2310053
• Log P: 1.6576056
• 摩尔折射率: 114.1214 cm^3
• 极化性: 35.71168 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.06
• LOG S: -2.58
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4