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

• ChemBase编号: 452294
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(nc(cc1C)C)C(C(=O)Nc1n2c(nc1)CCCC2)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H21N5O/c1-10-8-11(2)20(18-10)12(3)15(21)17-14-9-16-13-6-4-5-7-19(13)14/h8-9,12H,4-7H2,1-3H3,(H,17,21)
• InChIKey: GECRJGDBQGNRHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• 别名: 2-(3,5-dimethyl-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: 13.219984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5294701
• LogD (pH = 7.4): 1.1729405
• Log P: 1.2022202
• 摩尔折射率: 92.6002 cm^3
• 极化性: 30.287825 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: 1.63
• LOG S: -2.69
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3