4-(4-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 320955
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(C#CCCO)cc1)c1cc(F)ccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C23H22FN3O/c24-20-6-3-5-19(14-20)23-21-16-27(12-11-22(21)25-26-23)15-18-9-7-17(8-10-18)4-1-2-13-28/h3,5-10,14,28H,2,11-13,15-16H2,(H,25,26)
• InChIKey: LHUJFMOOCXYFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.311068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7147781
• LogD (pH = 7.4): 3.404339
• Log P: 3.8454208
• 摩尔折射率: 108.3816 cm^3
• 极化性: 42.29331 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -5.29
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6