N-benzyl-N-methyl-3-({[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 839506
• 分子式: C27H26N6O
• 平均质量: 450.53494
• 单一同位素质量: 450.21680948
• SMILES: c1(nc2n(c1CNCc1n[nH]c(c1)c1ccccc1)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1nc2n(c1CNCc1n[nH]c(c1)c1ccccc1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C27H26N6O/c1-32(19-20-10-4-2-5-11-20)27(34)26-24(33-15-9-8-14-25(33)29-26)18-28-17-22-16-23(31-30-22)21-12-6-3-7-13-21/h2-16,28H,17-19H2,1H3,(H,30,31)
• InChIKey: JXTKMTAGIUTEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.521951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9511981
• LogD (pH = 7.4): 3.213793
• Log P: 3.3235707
• 摩尔折射率: 134.9658 cm^3
• 极化性: 51.98528 Å^3
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -5.79
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 8