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

• ChemBase编号: 671607
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nc(oc1C)c1c(ccs1)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-5-7-25-17(11)18-19-14(12(2)24-18)9-22-6-4-16-13(8-22)15(10-23)20-21(16)3/h5,7,23H,4,6,8-10H2,1-3H3
• InChIKey: AVOKZXSMRPLDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{[5-methyl-2-(3-methylthiophen-2-yl)-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-(3-methylthiophen-2-yl)-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-(3-methyl-2-thienyl)-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): 0.96161526
• LogD (pH = 7.4): 1.629784
• Log P: 1.6505504
• 摩尔折射率: 120.0775 cm^3
• 极化性: 37.49489 Å^3
• 极化表面积: 67.32 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.75
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4