1-{4-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 552727
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(n(nc(n1)COCC)C1CCN(CC1)C)c1cc(sc1)C(=O)C
• Canonical SMILES: CCOCc1nn(c(n1)c1csc(c1)C(=O)C)C1CCN(CC1)C
• InChI: InChI=1S/C17H24N4O2S/c1-4-23-10-16-18-17(13-9-15(12(2)22)24-11-13)21(19-16)14-5-7-20(3)8-6-14/h9,11,14H,4-8,10H2,1-3H3
• InChIKey: YWXZJHYUIUXWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(ethoxymethyl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]thiophen-2-yl}ethanone
• 别名: 1-{4-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.805695
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9039668
• LogD (pH = 7.4): 0.88730407
• Log P: 1.7733855
• 摩尔折射率: 117.8073 cm^3
• 极化性: 36.932095 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6