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

• ChemBase编号: 316908
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(OCCO2)cc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20FN3O2/c22-17-4-2-1-3-15(17)21-16-13-25(8-7-18(16)23-24-21)12-14-5-6-19-20(11-14)27-10-9-26-19/h1-6,11H,7-10,12-13H2,(H,23,24)
• InChIKey: YXLBVDFPFCXCEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.423972
• LogD (pH = 7.4): 3.0386944
• Log P: 3.363398
• 摩尔折射率: 102.1362 cm^3
• 极化性: 39.71726 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.31
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3