1-{4-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 698744
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1(c(c(cn1)C(NCc1cc(sc1)C(=O)C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C20H23N3O2S/c1-13(21-10-16-9-20(15(3)24)26-12-16)19-11-22-23(14(19)2)17-5-7-18(25-4)8-6-17/h5-9,11-13,21H,10H2,1-4H3
• InChIKey: SATUQDCTVFCUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8749631
• LogD (pH = 7.4): 2.6054091
• Log P: 3.2708802
• 摩尔折射率: 105.6047 cm^3
• 极化性: 40.721485 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.57
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6