1-benzyl-5-[(2,6-difluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 561471
• 分子式: C25H23F2N5OS
• 平均质量: 479.5448264
• 单一同位素质量: 479.15913782
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C25H23F2N5OS/c26-20-7-4-8-21(27)18(20)15-31-11-9-22-19(16-31)24(25(33)29-13-23-28-10-12-34-23)30-32(22)14-17-5-2-1-3-6-17/h1-8,10,12H,9,11,13-16H2,(H,29,33)
• InChIKey: VLIWJEYWEKSDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(2,6-difluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-[(2,6-difluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(2,6-difluorobenzyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8074875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3014882
• LogD (pH = 7.4): 3.7157135
• Log P: 3.72464
• 摩尔折射率: 139.2107 cm^3
• 极化性: 47.59485 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -6.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7