N-benzyl-3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 849322
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c1(nc2n(c1CNCc1n[nH]c3c1CCC3)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCc1n[nH]c3c1CCC3)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H26N6O/c1-29(16-17-8-3-2-4-9-17)24(31)23-21(30-13-6-5-12-22(30)26-23)15-25-14-20-18-10-7-11-19(18)27-28-20/h2-6,8-9,12-13,25H,7,10-11,14-16H2,1H3,(H,27,28)
• InChIKey: UWIDJNDWXIEMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.418371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1494137
• LogD (pH = 7.4): 2.416875
• Log P: 2.5281234
• 摩尔折射率: 122.8648 cm^3
• 极化性: 45.64613 Å^3
• 极化表面积: 78.32 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: 2
• Log P: 1.38
• LOG S: -4.72
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 7