2-{[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol

• ChemBase编号: 831949
• 分子式: C25H23N3O
• 平均质量: 381.46962
• 单一同位素质量: 381.18411237
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(O)cccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Oc1ccccc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H23N3O/c29-24-9-5-4-8-21(24)16-28-15-14-23-22(17-28)25(27-26-23)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-13,29H,14-17H2,(H,26,27)
• InChIKey: HMXYIFSAVSOFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• IUPAC传统名: 2-{[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• 别名: 2-[(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.181436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0419748
• LogD (pH = 7.4): 3.7100203
• Log P: 4.331443
• 摩尔折射率: 118.0795 cm^3
• 极化性: 47.48314 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 4.43
• LOG S: -4.18
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4