[1-methyl-5-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 315523
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nc(oc1C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCc2c(C1)c(CO)nn2C
• InChI: InChI=1S/C20H24N4O2S/c1-13-17(21-20(26-13)14-4-6-15(27-3)7-5-14)11-24-9-8-19-16(10-24)18(12-25)22-23(19)2/h4-7,25H,8-12H2,1-3H3
• InChIKey: FCOCGOFRDCYTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-methyl-5-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [1-methyl-5-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: [1-methyl-5-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.013347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1202571
• LogD (pH = 7.4): 1.9545919
• Log P: 1.988198
• 摩尔折射率: 130.9053 cm^3
• 极化性: 41.92924 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.6
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5