N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 698595
• 分子式: C19H23F3N4O2S
• 平均质量: 428.4717296
• 单一同位素质量: 428.14938166
• SMILES: n1(c(nnc1CCNC(=O)Cc1cc(C(F)(F)F)ccc1)SCC1OCCC1)C
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C19H23F3N4O2S/c1-26-16(24-25-18(26)29-12-15-6-3-9-28-15)7-8-23-17(27)11-13-4-2-5-14(10-13)19(20,21)22/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,23,27)
• InChIKey: WZKGKZGCVANAOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.777436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5562978
• LogD (pH = 7.4): 2.5563526
• Log P: 2.5563536
• 摩尔折射率: 107.455 cm^3
• 极化性: 39.57748 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -6.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8