6-chloro-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 441533
• 分子式: C20H18ClN5O
• 平均质量: 379.84282
• 单一同位素质量: 379.1199879
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)NC(c1c(n(nc1)c1ccccc1)C)C
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H18ClN5O/c1-13(17-10-22-26(14(17)2)16-6-4-3-5-7-16)23-20(27)18-12-25-11-15(21)8-9-19(25)24-18/h3-13H,1-2H3,(H,23,27)
• InChIKey: LBEZQDHAUMSYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.645698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2458076
• LogD (pH = 7.4): 3.2501333
• Log P: 3.2501888
• 摩尔折射率: 106.8871 cm^3
• 极化性: 40.115166 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.76
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4