2-methyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1,3-thiazole

• ChemBase编号: 480244
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(c2n(c3cc(c4nc(sc4)C)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H18N6S/c1-13-22-18(12-26-13)14-3-2-4-15(9-14)24-7-6-21-19(24)17-10-16-11-20-5-8-25(16)23-17/h2-4,6-7,9-10,12,20H,5,8,11H2,1H3
• InChIKey: WBCAYTSLGITRLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3637427
• LogD (pH = 7.4): 2.129721
• Log P: 2.696649
• 摩尔折射率: 133.2092 cm^3
• 极化性: 41.23914 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.51
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3