N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 759595
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(cn2c(nc(c2)c2ccccc2)cc1)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H23N5O/c1-15-19(16(2)25-24-15)11-12-26(3)22(28)18-9-10-21-23-20(14-27(21)13-18)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,24,25)
• InChIKey: YXXKRZBDFOYQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5469668
• LogD (pH = 7.4): 2.7358153
• Log P: 2.7388673
• 摩尔折射率: 112.3686 cm^3
• 极化性: 42.531647 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.64
• LOG S: -4.18
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5