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

• ChemBase编号: 324466
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C18H23N5O/c1-5-23-14(4)15(13(3)21-23)8-9-19-18(24)16-11-22-10-12(2)6-7-17(22)20-16/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,24)
• InChIKey: OUKJMYTVNPFHMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6732235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8504581
• LogD (pH = 7.4): 1.8617262
• Log P: 1.8618714
• 摩尔折射率: 107.3415 cm^3
• 极化性: 35.10358 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 2.28
• LOG S: -3.52
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5