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

• ChemBase编号: 820113
• 分子式: C13H18F3N7
• 平均质量: 329.3241296
• 单一同位素质量: 329.15757827
• SMILES: c1(c2nnn(c2)[C@@H]2CC[C@H](N)CC2)n(nc(n1)C)CC(F)(F)F
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)c1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C13H18F3N7/c1-8-18-12(23(20-8)7-13(14,15)16)11-6-22(21-19-11)10-4-2-9(17)3-5-10/h6,9-10H,2-5,7,17H2,1H3/t9-,10+
• InChIKey: RIENZNIQNKUAEY-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: (cis-4-{4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5486289
• LogD (pH = 7.4): -1.1672556
• Log P: 1.6562946
• 摩尔折射率: 110.5412 cm^3
• 极化性: 28.995453 Å^3
• 极化表面积: 87.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.4
• 极化表面积: 87.44 Å^2
• 可自由旋转的化学键: 4