4-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 528133
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(nn(c1)CCC)C)c1c(F)cccc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCc2c(C1)c(n[nH]2)c1ccccc1F)C
• InChI: InChI=1S/C20H24FN5/c1-3-9-26-12-15(14(2)24-26)11-25-10-8-19-17(13-25)20(23-22-19)16-6-4-5-7-18(16)21/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: WKJRVURMGXOJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methyl-1-propylpyrazole
• 别名: 3-(2-fluorophenyl)-5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• Log P: 3.58
• LOG S: -5.01
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 113.9463 cm^3
• 极化性: 39.42525 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.069689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3717633
• LogD (pH = 7.4): 2.976438
• Log P: 3.288826