1-(4-{[3-(2-methyl-1,3-thiazol-4-yl)-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 510398
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(nn(c(n1)Cc1cc(sc1)C(=O)C)C(C)C)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)Cc1csc(c1)C(=O)C)C(C)C
• InChI: InChI=1S/C16H18N4OS2/c1-9(2)20-15(6-12-5-14(10(3)21)23-7-12)18-16(19-20)13-8-22-11(4)17-13/h5,7-9H,6H2,1-4H3
• InChIKey: KJSWSZPKZXHZJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.932603
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3646445
• LogD (pH = 7.4): 3.3646953
• Log P: 3.364696
• 摩尔折射率: 114.4464 cm^3
• 极化性: 35.319675 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: 2.41
• LOG S: -3.78
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 5