1-{6-[3-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 356999
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c12c(n[nH]c1CCN(C2)c1ncc(C(=O)C)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1n[nH]c2c1CN(CC2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C20H20N4O/c1-13-5-3-4-6-16(13)20-17-12-24(10-9-18(17)22-23-20)19-8-7-15(11-21-19)14(2)25/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: CYQYCNIWPLCAES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.389999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1949956
• LogD (pH = 7.4): 3.3201904
• Log P: 3.3220646
• 摩尔折射率: 100.4489 cm^3
• 极化性: 38.149223 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3