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

• ChemBase编号: 354202
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n(nc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H20FN5/c1-12-14(9-20-23(12)2)10-24-7-6-17-16(11-24)18(22-21-17)13-4-3-5-15(19)8-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: ORUVCCHJODKZHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44063827
• LogD (pH = 7.4): 2.0966368
• Log P: 2.477687
• 摩尔折射率: 105.2319 cm^3
• 极化性: 35.735706 Å^3
• 极化表面积: 49.74 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: 2.52
• LOG S: -4.3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3