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

• ChemBase编号: 832333
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21N5O/c1-11-6-7-16-19-15(10-22(16)9-11)17(23)18-8-4-5-14-12(2)20-21-13(14)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: LLHLZTSNGHASIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.56325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8134327
• LogD (pH = 7.4): 1.8257968
• Log P: 1.825956
• 摩尔折射率: 91.9779 cm^3
• 极化性: 33.344692 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: 2.51
• LOG S: -3.61
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5