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

• ChemBase编号: 337262
• 分子式: C25H24FN5OS
• 平均质量: 461.5543632
• 单一同位素质量: 461.16855963
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1F)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C25H24FN5OS/c26-21-9-5-4-8-19(21)16-30-12-10-22-20(17-30)24(25(32)28-14-23-27-11-13-33-23)29-31(22)15-18-6-2-1-3-7-18/h1-9,11,13H,10,12,14-17H2,(H,28,32)
• InChIKey: LHLJEMHEPPVOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(2-fluorophenyl)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-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(2-fluorobenzyl)-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): 2.5928047
• LogD (pH = 7.4): 3.536441
• Log P: 3.581938
• 摩尔折射率: 138.9943 cm^3
• 极化性: 47.885868 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: 3.65
• LOG S: -6.08
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7