4-(3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)phenol

• ChemBase编号: 712294
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(c2ccc(cc2)O)ccc1)C1CCC1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C23H23N3O2/c27-19-9-7-15(8-10-19)17-5-2-6-18(13-17)23(28)26-12-11-21-20(14-26)22(25-24-21)16-3-1-4-16/h2,5-10,13,16,27H,1,3-4,11-12,14H2,(H,24,25)
• InChIKey: ZOSUHZCSSUFQLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.861695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7300282
• LogD (pH = 7.4): 3.7289846
• Log P: 3.7304785
• 摩尔折射率: 110.2361 cm^3
• 极化性: 42.46601 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: 3.55
• LOG S: -4.37
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3