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

• ChemBase编号: 749338
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1cscc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)Cc1ccsc1
• InChI: InChI=1S/C19H19N3O2S/c1-24-17-5-3-2-4-14(17)19-15-11-22(8-6-16(15)20-21-19)18(23)10-13-7-9-25-12-13/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,20,21)
• InChIKey: JDBYOLNFBJLLDJ-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-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-3-yl)ethanone
• 别名: 3-(2-methoxyphenyl)-5-(3-thienylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.779743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6670504
• LogD (pH = 7.4): 2.6670945
• Log P: 2.6670952
• 摩尔折射率: 98.9119 cm^3
• 极化性: 38.52683 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.93
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4