5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 680936
• 分子式: C22H20FN3O
• 平均质量: 361.4121032
• 单一同位素质量: 361.1590405
• SMILES: c12c(n[nH]c2CCN(C(=O)C2(CC2)c2ccc(cc2)F)C1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H20FN3O/c23-17-8-6-16(7-9-17)22(11-12-22)21(27)26-13-10-19-18(14-26)20(25-24-19)15-4-2-1-3-5-15/h1-9H,10-14H2,(H,24,25)
• InChIKey: BBVOBBHUXGXJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.066809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8222082
• LogD (pH = 7.4): 3.8223
• Log P: 3.8223011
• 摩尔折射率: 102.8326 cm^3
• 极化性: 39.96148 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.97
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3