1-[4-({3-[3-(6-methylpyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 855956
• 分子式: C21H18N4OS
• 平均质量: 374.45882
• 单一同位素质量: 374.12013222
• SMILES: n1n(ccc1c1cc(c2nnc(cc2)C)ccc1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H18N4OS/c1-14-6-7-19(23-22-14)17-4-3-5-18(11-17)20-8-9-25(24-20)12-16-10-21(15(2)26)27-13-16/h3-11,13H,12H2,1-2H3
• InChIKey: NTFHFHYWINJOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[3-(6-methylpyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[3-(6-methylpyridazin-3-yl)phenyl]pyrazol-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[3-(6-methyl-3-pyridazinyl)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): 3.594585
• LogD (pH = 7.4): 3.5961668
• Log P: 3.596187
• 摩尔折射率: 118.693 cm^3
• 极化性: 42.793922 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: 3.06
• LOG S: -4.54
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 5