2-(2-phenyl-1,3-thiazol-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 548593
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n12nc(cc1CNCC2)CNC(=O)Cc1nc(sc1)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19N5OS/c24-17(20-10-14-8-16-11-19-6-7-23(16)22-14)9-15-12-25-18(21-15)13-4-2-1-3-5-13/h1-5,8,12,19H,6-7,9-11H2,(H,20,24)
• InChIKey: LDTKDEOLHQHDEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.784598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.457316
• LogD (pH = 7.4): 1.2111589
• Log P: 1.637771
• 摩尔折射率: 118.1728 cm^3
• 极化性: 37.74883 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.18
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5