5-[(4-fluorophenyl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 355284
• 分子式: C28H28FN5O
• 平均质量: 469.5532232
• 单一同位素质量: 469.22778876
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(F)cc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C28H28FN5O/c29-23-11-9-22(10-12-23)19-33-16-14-26-25(20-33)27(28(35)31-18-24-8-4-5-15-30-24)32-34(26)17-13-21-6-2-1-3-7-21/h1-12,15H,13-14,16-20H2,(H,31,35)
• InChIKey: INWUDJWGEVYOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(4-fluorobenzyl)-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.954987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8456976
• LogD (pH = 7.4): 3.9372478
• Log P: 4.0024395
• 摩尔折射率: 146.5348 cm^3
• 极化性: 50.954453 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.98
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8