3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenol

• ChemBase编号: 767243
• 分子式: C25H21N3O2
• 平均质量: 395.45314
• 单一同位素质量: 395.16337693
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(O)ccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H21N3O2/c29-21-8-4-7-20(15-21)25(30)28-14-13-23-22(16-28)24(27-26-23)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h1-12,15,29H,13-14,16H2,(H,26,27)
• InChIKey: IQMHUKBIEDTQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.817204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.407519
• LogD (pH = 7.4): 4.391618
• Log P: 4.4078193
• 摩尔折射率: 118.4086 cm^3
• 极化性: 46.929714 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.64
• LOG S: -4.61
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3