N-benzyl-5-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 522484
• 分子式: C26H27FN6O2
• 平均质量: 474.5299832
• 单一同位素质量: 474.21795235
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(nc1)c1ccc(cc1)F)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cnn(c1)c1ccc(cc1)F)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H27FN6O2/c27-21-6-8-22(9-7-21)33-17-20(15-29-33)16-31-11-10-24-23(18-31)25(30-32(24)12-13-34)26(35)28-14-19-4-2-1-3-5-19/h1-9,15,17,34H,10-14,16,18H2,(H,28,35)
• InChIKey: ITOJISUCNISSAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4660407
• LogD (pH = 7.4): 2.467844
• Log P: 2.521222
• 摩尔折射率: 144.5003 cm^3
• 极化性: 50.04372 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.87
• LOG S: -6.03
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 8