N-[(1S)-1-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 382478
• 分子式: C11H17F3N4OS
• 平均质量: 310.3390896
• 单一同位素质量: 310.10751684
• SMILES: n1(c(nc(n1)C)[C@@H](NC(=O)C)CCSC)CC(F)(F)F
• Canonical SMILES: CSCC[C@@H](c1nc(nn1CC(F)(F)F)C)NC(=O)C
• InChI: InChI=1S/C11H17F3N4OS/c1-7-15-10(18(17-7)6-11(12,13)14)9(4-5-20-3)16-8(2)19/h9H,4-6H2,1-3H3,(H,16,19)/t9-/m0/s1
• InChIKey: UYAOQOBZKZVBPD-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: N-[(1S)-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-(methylsulfanyl)propyl]acetamide
• 别名: N-{(1S)-3-(methylthio)-1-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.378282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4476496
• LogD (pH = 7.4): 1.4476361
• Log P: 1.4476782
• 摩尔折射率: 83.0368 cm^3
• 极化性: 26.408577 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7