(1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

• ChemBase编号: 4725
• 分子式: C18H19F6N5
• 平均质量: 419.3673792
• 单一同位素质量: 419.15446495
• SMILES: c1c(c(cc(c1F)F)[C@H]1CC[C@@H](C[C@@H]1N)N1CCn2c(C1)nnc2C(F)(F)F)F
• Canonical SMILES: N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(cc1F)F)N1CCn2c(C1)nnc2C(F)(F)F
• InChI: InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1
• InChIKey: CNKRZILQBKJWDS-WMFXKJRFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
• IUPAC传统名: (1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
• 别名: (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE

登记号

• PubChem SID: 99443543; 160968157
• PubChem CID: 11538992

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97293466
• LogD (pH = 7.4): 0.0010032969
• Log P: 2.3761907
• 摩尔折射率: 94.9907 cm^3
• 极化性: 34.373672 Å^3
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.91
• LOG S: -4.19
• 溶解度: 2.74e-02 g/l

详细说明

DrugBank - DB07072

Drug information: experimental