N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 511342
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NCCn1nc(c(c1C)Cl)C
• Canonical SMILES: O=C(Cc1c(C)nc2n1cccc2)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H20ClN5O/c1-11-14(22-8-5-4-6-15(22)20-11)10-16(24)19-7-9-23-13(3)17(18)12(2)21-23/h4-6,8H,7,9-10H2,1-3H3,(H,19,24)
• InChIKey: WRCCLKFIMVNADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.66936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30885437
• LogD (pH = 7.4): 1.0041543
• Log P: 1.0299596
• 摩尔折射率: 105.9703 cm^3
• 极化性: 35.474945 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: 2.26
• LOG S: -3.65
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5