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

• ChemBase编号: 597601
• 分子式: C26H27N5OS
• 平均质量: 457.59048
• 单一同位素质量: 457.19363151
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)C)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: Cc1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1
• InChI: InChI=1S/C26H27N5OS/c1-19-7-9-21(10-8-19)16-30-13-11-23-22(18-30)25(26(32)28-15-24-27-12-14-33-24)29-31(23)17-20-5-3-2-4-6-20/h2-10,12,14H,11,13,15-18H2,1H3,(H,28,32)
• InChIKey: PAKFLSAYQDPCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(4-methylbenzyl)-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: 13.807488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2124271
• LogD (pH = 7.4): 3.724536
• Log P: 3.9526575
• 摩尔折射率: 143.8191 cm^3
• 极化性: 49.978157 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: 4.01
• LOG S: -6.39
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7