2-chloro-1-[5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

• ChemBase编号: 232987
• 分子式: C17H17ClN2O3S
• 平均质量: 364.84648
• 单一同位素质量: 364.06484109
• SMILES: N1(N=C(CC1c1cc(c(cc1)OC)OC)c1sccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1ccc(c(c1)OC)OC)c1cccs1
• InChI: InChI=1S/C17H17ClN2O3S/c1-22-14-6-5-11(8-15(14)23-2)13-9-12(16-4-3-7-24-16)19-20(13)17(21)10-18/h3-8,13H,9-10H2,1-2H3
• InChIKey: AQTIYCHYBRWPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-[5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
• IUPAC传统名: 2-chloro-1-[5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydropyrazol-1-yl]ethanone
• 别名: 1-(chloroacetyl)-5-(3,4-dimethoxyphenyl)-3-thien-2-yl-4,5-dihydro-1H-pyrazole

登记号

• MDL号: MFCD04632038
• PubChem SID: 164288897
• PubChem CID: 3811656

理论计算性质

• Acid pKa: 17.921469
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0352457
• LogD (pH = 7.4): 3.0352461
• Log P: 3.0352461
• 摩尔折射率: 93.2731 cm^3
• 极化性: 35.9083 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.574

产品相关信息

• 纯度: 95%