N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 759750
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)Cn1c(=O)c(ccc1)OC)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)22-14(4)15(13(3)19-22)10-20(5)17(23)11-21-9-7-8-16(25-6)18(21)24/h7-9,12H,10-11H2,1-6H3
• InChIKey: HUHLXULALIABQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.277306
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4797671
• LogD (pH = 7.4): 0.4815586
• Log P: 0.48158148
• 摩尔折射率: 109.7854 cm^3
• 极化性: 36.43949 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.39
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6