N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 369972
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(n1ncc(c1)C)C
• Canonical SMILES: O=C(C(n1ncc(c1)C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H19N5O/c1-10-7-16-19(9-10)11(2)14(20)17-13-8-15-12-5-3-4-6-18(12)13/h7-9,11H,3-6H2,1-2H3,(H,17,20)
• InChIKey: CCQILMVVVVJOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-methylpyrazol-1-yl)propanamide
• 别名: 2-(4-methyl-1H-pyrazol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.22025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71420246
• LogD (pH = 7.4): 1.3554584
• Log P: 1.3847101
• 摩尔折射率: 87.9002 cm^3
• 极化性: 28.531681 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.19
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3