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

• ChemBase编号: 586175
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c12c([nH]nc2CCc2ccccc2)CCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)CCc1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C20H22N4OS/c1-14-21-16(13-26-14)11-20(25)24-10-9-19-17(12-24)18(22-23-19)8-7-15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,22,23)
• InChIKey: QIOLNUSEAUNQOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.452673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5873022
• LogD (pH = 7.4): 2.589211
• Log P: 2.5892353
• 摩尔折射率: 103.7702 cm^3
• 极化性: 39.069336 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5