6-chloro-N,N-dimethyl-3-({[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 319415
• 分子式: C22H23ClN6O
• 平均质量: 422.91062
• 单一同位素质量: 422.16218707
• SMILES: c1(nc2n(c1CNCCc1cn(nc1)c1ccccc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCc1cnn(c1)c1ccccc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C22H23ClN6O/c1-27(2)22(30)21-19(28-15-17(23)8-9-20(28)26-21)13-24-11-10-16-12-25-29(14-16)18-6-4-3-5-7-18/h3-9,12,14-15,24H,10-11,13H2,1-2H3
• InChIKey: ZKTIHASFQFTPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-({[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-({[2-(1-phenylpyrazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24421354
• LogD (pH = 7.4): 1.395772
• Log P: 2.6247396
• 摩尔折射率: 120.0958 cm^3
• 极化性: 45.32454 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.71
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7