2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 348207
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c12c(n[nH]c1CCN(C(=O)Cc1sc(nc1C)C)C2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H22N4O2S/c1-12-18(27-13(2)21-12)10-19(25)24-9-8-16-15(11-24)20(23-22-16)14-6-4-5-7-17(14)26-3/h4-7H,8-11H2,1-3H3,(H,22,23)
• InChIKey: WOIOIWUWDHQLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.779743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9303954
• LogD (pH = 7.4): 1.9322959
• Log P: 1.9323205
• 摩尔折射率: 105.8308 cm^3
• 极化性: 41.172123 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.34
• LOG S: -4.83
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4