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

• ChemBase编号: 714775
• 分子式: C25H22N4O
• 平均质量: 394.46838
• 单一同位素质量: 394.17936134
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1cnccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C25H22N4O/c30-24(15-18-5-4-13-26-16-18)29-14-12-23-22(17-29)25(28-27-23)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h1-11,13,16H,12,14-15,17H2,(H,27,28)
• InChIKey: JDBKATZXRCSFTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3927512
• LogD (pH = 7.4): 3.4727294
• Log P: 3.4738774
• 摩尔折射率: 118.3222 cm^3
• 极化性: 47.51132 Å^3
• 极化表面积: 61.88 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: 3.52
• LOG S: -3.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4