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

• ChemBase编号: 346596
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19N5OS/c1-12-21-16(13-5-3-2-4-6-13)17(25-12)18(24)20-10-14-9-15-11-19-7-8-23(15)22-14/h2-6,9,19H,7-8,10-11H2,1H3,(H,20,24)
• InChIKey: HDOIBRWVLZUDHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.063693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5593732
• LogD (pH = 7.4): 1.108964
• Log P: 1.5355649
• 摩尔折射率: 108.3808 cm^3
• 极化性: 38.140327 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: 0.38
• LOG S: -2.1
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4