N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 755092
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O2S/c24-19(16-10-14-7-4-8-17(14)23-20(16)25)21-11-15-12-26-18(22-15)9-13-5-2-1-3-6-13/h1-3,5-6,10,12H,4,7-9,11H2,(H,21,24)(H,23,25)
• InChIKey: MWSWTRFALDVNOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.962213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9468083
• LogD (pH = 7.4): 1.9471008
• Log P: 1.9472113
• 摩尔折射率: 102.1228 cm^3
• 极化性: 38.354973 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5