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

• ChemBase编号: 545085
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C21H21N5O/c1-14-12-26-13-17(9-10-20(26)22-14)21(27)25(3)15(2)18-11-19(24-23-18)16-7-5-4-6-8-16/h4-13,15H,1-3H3,(H,23,24)
• InChIKey: YBABMGXYBZQTRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7859076
• LogD (pH = 7.4): 2.4144533
• Log P: 2.4350317
• 摩尔折射率: 106.6851 cm^3
• 极化性: 40.76127 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4