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

• ChemBase编号: 538158
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1Cc2n(nc(c2)C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCn2c(C1)cc(n2)C
• InChI: InChI=1S/C19H22N4OS/c1-13-10-16-11-22(8-9-23(16)21-13)12-18-14(2)24-19(20-18)15-4-6-17(25-3)7-5-15/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: OJDYOKUWCBBNOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.513544
• LogD (pH = 7.4): 2.8170958
• Log P: 2.822734
• 摩尔折射率: 123.8141 cm^3
• 极化性: 39.474518 Å^3
• 极化表面积: 47.09 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: 3.11
• LOG S: -3.43
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4