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

• ChemBase编号: 760569
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1ccncc1)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C22H24N4O/c1-2-3-16-4-6-18(7-5-16)22-19-15-26(13-10-20(19)24-25-22)21(27)14-17-8-11-23-12-9-17/h4-9,11-12H,2-3,10,13-15H2,1H3,(H,24,25)
• InChIKey: ZSNVTUJXDYIAGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.09624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1157868
• LogD (pH = 7.4): 3.2275255
• Log P: 3.2292109
• 摩尔折射率: 107.4292 cm^3
• 极化性: 41.932533 Å^3
• 极化表面积: 61.88 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: 4.41
• LOG S: -4.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5