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

• ChemBase编号: 656474
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1ncccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)CCc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-27-19-8-3-2-7-16(19)21-17-14-25(13-11-18(17)23-24-21)20(26)10-9-15-6-4-5-12-22-15/h2-8,12H,9-11,13-14H2,1H3,(H,23,24)
• InChIKey: MIDCAOYSIJRDIA-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]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 3-(2-methoxyphenyl)-5-(3-pyridin-2-ylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.779745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9412612
• LogD (pH = 7.4): 1.9868495
• Log P: 1.9874655
• 摩尔折射率: 103.8264 cm^3
• 极化性: 40.83054 Å^3
• 极化表面积: 71.11 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: 0.68
• LOG S: -1.12
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5