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

• ChemBase编号: 505527
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1sc(nc1)c1c(C)cccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cnc(s1)c1ccccc1C)CC
• InChI: InChI=1S/C20H24N4OS/c1-3-24-19-8-9-23(12-17(19)18(13-25)22-24)11-15-10-21-20(26-15)16-7-5-4-6-14(16)2/h4-7,10,25H,3,8-9,11-13H2,1-2H3
• InChIKey: SKXNLMPUXKZCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-ethyl-5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-ethyl-5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (1-ethyl-5-{[2-(2-methylphenyl)-1,3-thiazol-5-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: 14.012166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3968412
• LogD (pH = 7.4): 2.6821854
• Log P: 2.798518
• 摩尔折射率: 127.5918 cm^3
• 极化性: 40.68202 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.97
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5