(1R,3S)-3-[3-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine

• ChemBase编号: 554681
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: n1(c(nc(n1)CCOC)[C@@H]1C[C@H](N)CC1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COCCc1nn(c(n1)[C@H]1CC[C@H](C1)N)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2/c1-25-9-8-15-22-16(11-2-3-12(21)10-11)24(23-15)13-4-6-14(7-5-13)26-17(18,19)20/h4-7,11-12H,2-3,8-10,21H2,1H3/t11-,12+/m0/s1
• InChIKey: FFWUQPLSGNQXOI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[3-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-[5-(2-methoxyethyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopentan-1-amine
• 别名: ((1R*,3S*)-3-{3-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}cyclopentyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48803496
• LogD (pH = 7.4): 0.9726379
• Log P: 3.6894352
• 摩尔折射率: 86.8102 cm^3
• 极化性: 34.37848 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 2.6
• LOG S: -3.11
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7