methyl({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}){[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 485448
• 分子式: C18H22F3N5OS
• 平均质量: 413.4603896
• 单一同位素质量: 413.14971601
• SMILES: c1(nnn(c1)CCN(Cc1cc(C(F)(F)F)ccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(Cc1cccc(c1)C(F)(F)F)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C18H22F3N5OS/c1-24(12-14-3-2-4-15(11-14)18(19,20)21)5-6-26-13-16(22-23-26)17(27)25-7-9-28-10-8-25/h2-4,11,13H,5-10,12H2,1H3
• InChIKey: CHRAVIPQAWQYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl({2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]-N-[3-(trifluoromethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13758278
• LogD (pH = 7.4): 1.9089375
• Log P: 2.6861978
• 摩尔折射率: 115.7837 cm^3
• 极化性: 38.327477 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.39
• LOG S: -3.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6