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

• ChemBase编号: 395597
• 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)C(Cn1nc(cc1C)C)C)c1c(F)cccc1
• Canonical SMILES: CC(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24FN5/c1-13-10-14(2)26(24-13)11-15(3)25-9-8-19-17(12-25)20(23-22-19)16-6-4-5-7-18(16)21/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,22,23)
• InChIKey: ISPHCOPPDAJQFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.117035
• LogD (pH = 7.4): 2.753368
• Log P: 3.1028798
• 摩尔折射率: 113.7186 cm^3
• 极化性: 39.349796 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.88
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4