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

• ChemBase编号: 561718
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN(c1ccccc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-25(16-8-4-3-5-9-16)15-21(27)26-13-12-19-18(14-26)22(24-23-19)17-10-6-7-11-20(17)28-2/h3-11H,12-15H2,1-2H3,(H,23,24)
• InChIKey: ZEEONAHIZHFVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: N-{2-[3-(2-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-N-methylaniline

理论计算性质

JChem

• Acid pKa: 13.779728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8348868
• LogD (pH = 7.4): 2.8349314
• Log P: 2.834932
• 摩尔折射率: 111.0117 cm^3
• 极化性: 42.876907 Å^3
• 极化表面积: 61.46 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: 2.67
• LOG S: -4.23
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5