2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 326933
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(n(nc1CO)C)CCN(C2)C(=O)Cc1c(n(nc1C)c1ccccc1)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)Cc1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-14-17(15(2)26(22-14)16-7-5-4-6-8-16)11-21(28)25-10-9-20-18(12-25)19(13-27)23-24(20)3/h4-8,27H,9-13H2,1-3H3
• InChIKey: IOBXIPITARQLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: {5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.974799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8648831
• LogD (pH = 7.4): 0.8657855
• Log P: 0.8657971
• 摩尔折射率: 120.1913 cm^3
• 极化性: 41.22905 Å^3
• 极化表面积: 76.18 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: 1.1
• LOG S: -2.91
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4