N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 463471
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(C(=O)N(Cc2c([nH]nc2)c2ccc(cc2)F)C)c2n(nc1)CCCC2
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1cnn2c1CCCC2)C
• InChI: InChI=1S/C19H20FN5O/c1-24(19(26)16-11-22-25-9-3-2-4-17(16)25)12-14-10-21-23-18(14)13-5-7-15(20)8-6-13/h5-8,10-11H,2-4,9,12H2,1H3,(H,21,23)
• InChIKey: GVCDQTNSEXIZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.587648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1306632
• LogD (pH = 7.4): 2.130774
• Log P: 2.1308033
• 摩尔折射率: 109.9064 cm^3
• 极化性: 37.132084 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.13
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4