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

• ChemBase编号: 864474
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(C(=O)N(C(c2c([nH]nc2C)C)C)C)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-14-21(15(2)25-24-14)16(3)26(4)22(28)18-10-11-20-23-19(13-27(20)12-18)17-8-6-5-7-9-17/h5-13,16H,1-4H3,(H,24,25)
• InChIKey: QZANINOWKAGJKH-UHFFFAOYSA-N

名称和登记号

名称

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

• Log P: 2.8667812
• 摩尔折射率: 112.0324 cm^3
• 极化性: 42.529476 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.012172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6766503
• LogD (pH = 7.4): 2.8637593

Provided by Chembridge

• Log P: 2.58
• LOG S: -4.13
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1