1-[4-({3-[3-(2-methylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 475518
• 分子式: C21H18N4OS
• 平均质量: 374.45882
• 单一同位素质量: 374.12013222
• SMILES: n1n(ccc1c1cc(c2nc(ncc2)C)ccc1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)c1ccn(n1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H18N4OS/c1-14(26)21-10-16(13-27-21)12-25-9-7-20(24-25)18-5-3-4-17(11-18)19-6-8-22-15(2)23-19/h3-11,13H,12H2,1-2H3
• InChIKey: RASXDGJDHZPUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[3-(2-methylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[3-(2-methylpyrimidin-4-yl)phenyl]pyrazol-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[3-(2-methyl-4-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.920664
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.09217
• LogD (pH = 7.4): 4.093912
• Log P: 4.0939345
• 摩尔折射率: 117.6838 cm^3
• 极化性: 42.787148 Å^3
• 极化表面积: 60.67 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.9
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 5