2-[1-(2-methoxyphenyl)-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 727100
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: n1(c(nc(n1)CC(=O)N)CSc1nc(cs1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CSc1scc(n1)C)CC(=O)N
• InChI: InChI=1S/C16H17N5O2S2/c1-10-8-24-16(18-10)25-9-15-19-14(7-13(17)22)20-21(15)11-5-3-4-6-12(11)23-2/h3-6,8H,7,9H2,1-2H3,(H2,17,22)
• InChIKey: RVJJCKUJNJXOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyphenyl)-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-methoxyphenyl)-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1,2,4-triazol-3-yl]acetamide
• 别名: 2-(1-(2-methoxyphenyl)-5-{[(4-methyl-1,3-thiazol-2-yl)thio]methyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.157363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3594923
• LogD (pH = 7.4): 2.359539
• Log P: 2.3595395
• 摩尔折射率: 98.967 cm^3
• 极化性: 38.013798 Å^3
• 极化表面积: 95.92 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: 2.61
• LOG S: -4.17
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 7