5-(2,3-dihydro-1H-inden-2-yl)-3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 657658
• 分子式: C21H20FN3
• 平均质量: 333.4020032
• 单一同位素质量: 333.16412588
• SMILES: c12c(n[nH]c1CCN(C2)C1Cc2c(C1)cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H20FN3/c22-17-7-5-14(6-8-17)21-19-13-25(10-9-20(19)23-24-21)18-11-15-3-1-2-4-16(15)12-18/h1-8,18H,9-13H2,(H,23,24)
• InChIKey: UEUHCXZDNKQRKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-inden-2-yl)-3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-yl)-3-(4-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(2,3-dihydro-1H-inden-2-yl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.419042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8895062
• LogD (pH = 7.4): 3.6357949
• Log P: 4.238582
• 摩尔折射率: 98.9136 cm^3
• 极化性: 38.224865 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.17
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2