(1S,3R)-3-{3-[(2-methoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}cyclohexan-1-amine

• ChemBase编号: 839379
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)[C@H]1C[C@@H](N)CCC1)CC(F)(F)F
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)[C@@H]1CCC[C@@H](C1)N)CC(F)(F)F
• InChI: InChI=1S/C18H23F3N4O/c1-26-15-8-3-2-5-12(15)10-16-23-17(13-6-4-7-14(22)9-13)25(24-16)11-18(19,20)21/h2-3,5,8,13-14H,4,6-7,9-11,22H2,1H3/t13-,14+/m1/s1
• InChIKey: DJKAANKQKAZBPX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-{3-[(2-methoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}cyclohexan-1-amine
• IUPAC传统名: (1S,3R)-3-{5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}cyclohexan-1-amine
• 别名: (1S*,3R*)-3-[3-(2-methoxybenzyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]cyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2744031
• LogD (pH = 7.4): 0.7586492
• Log P: 3.4759204
• 摩尔折射率: 104.365 cm^3
• 极化性: 34.74287 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.44
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 6