1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase编号: 443014
• 分子式: C17H19F3N2O
• 平均质量: 324.3407696
• 单一同位素质量: 324.1449479
• SMILES: c1(n([C@H]2[C@@H](COC)CCC2)ccn1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1n1ccnc1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O/c1-23-11-12-5-4-8-15(12)22-10-9-21-16(22)13-6-2-3-7-14(13)17(18,19)20/h2-3,6-7,9-10,12,15H,4-5,8,11H2,1H3/t12-,15-/m1/s1
• InChIKey: AIKNTGNKWSMJKK-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-[2-(trifluoromethyl)phenyl]imidazole
• 别名: 1-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.469931
• LogD (pH = 7.4): 3.9354935
• Log P: 3.9487498
• 摩尔折射率: 92.4507 cm^3
• 极化性: 31.182161 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.46
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5