2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(3-methoxy-5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 463367
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c2c(cc(s2)C)OC)n(nc(n1)CC(=O)N)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc(sc1c1nc(nn1C1Cc2c(C1)cccc2)CC(=O)N)C
• InChI: InChI=1S/C19H20N4O2S/c1-11-7-15(25-2)18(26-11)19-21-17(10-16(20)24)22-23(19)14-8-12-5-3-4-6-13(12)9-14/h3-7,14H,8-10H2,1-2H3,(H2,20,24)
• InChIKey: GQQMITQTMUKNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(3-methoxy-5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(3-methoxy-5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(3-methoxy-5-methyl-2-thienyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.850701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.48673
• LogD (pH = 7.4): 3.486733
• Log P: 3.486733
• 摩尔折射率: 122.7846 cm^3
• 极化性: 38.52209 Å^3
• 极化表面积: 83.03 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: 1
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5