5-methyl-4-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-2-[4-(methylsulfanyl)phenyl]-1,3-oxazole

• ChemBase编号: 851208
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C20H24N4OS/c1-14-11-17-12-23(9-4-10-24(17)22-14)13-19-15(2)25-20(21-19)16-5-7-18(26-3)8-6-16/h5-8,11H,4,9-10,12-13H2,1-3H3
• InChIKey: NSLQOWAEIARCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-2-[4-(methylsulfanyl)phenyl]-1,3-oxazole
• IUPAC传统名: 5-methyl-4-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-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)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6407284
• LogD (pH = 7.4): 2.800569
• Log P: 2.8826938
• 摩尔折射率: 128.6795 cm^3
• 极化性: 41.31781 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: 3.45
• LOG S: -3.83
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4