1-(2-methoxyphenyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 673982
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C21H24N4O2/c1-15-9-10-22-18(11-15)12-16(2)24(3)21(26)17-13-23-25(14-17)19-7-5-6-8-20(19)27-4/h5-11,13-14,16H,12H2,1-4H3
• InChIKey: ILDGEBFRKLKNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7574022
• LogD (pH = 7.4): 2.9514687
• Log P: 2.9546673
• 摩尔折射率: 105.8476 cm^3
• 极化性: 40.588478 Å^3
• 极化表面积: 60.25 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: 2.62
• LOG S: -2.79
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6