4-methyl-2-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]methyl}-1,3-thiazole

• ChemBase编号: 543902
• 分子式: C20H16N6S
• 平均质量: 372.44624
• 单一同位素质量: 372.11571554
• SMILES: c1(c2n(nc1)cccn2)c1cc(c2nn(Cc3nc(cs3)C)cc2)ccc1
• Canonical SMILES: Cc1csc(n1)Cn1ccc(n1)c1cccc(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C20H16N6S/c1-14-13-27-19(23-14)12-25-9-6-18(24-25)16-5-2-4-15(10-16)17-11-22-26-8-3-7-21-20(17)26/h2-11,13H,12H2,1H3
• InChIKey: SOWWTTNKMJERAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]methyl}-1,3-thiazole
• IUPAC传统名: 4-methyl-2-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)pyrazol-1-yl]methyl}-1,3-thiazole
• 别名: 3-(3-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3481805
• LogD (pH = 7.4): 3.3489268
• Log P: 3.3489363
• 摩尔折射率: 126.3169 cm^3
• 极化性: 41.995453 Å^3
• 极化表面积: 60.9 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: 0
• Log P: 3.68
• LOG S: -5.06
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4