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

• ChemBase编号: 707382
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-14(10-18-11-15(2)24-25-18)22-21(27)17-8-9-20-23-19(13-26(20)12-17)16-6-4-3-5-7-16/h3-9,11-14H,10H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: JDJQDEARAOPGMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2314284
• LogD (pH = 7.4): 2.4204338
• Log P: 2.4235046
• 摩尔折射率: 106.7289 cm^3
• 极化性: 40.76795 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.78
• LOG S: -4.2
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5