[(1,2-dimethyl-1H-imidazol-5-yl)methyl]({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine

• ChemBase编号: 713837
• 分子式: C19H19F3N4O
• 平均质量: 376.3755696
• 单一同位素质量: 376.15109591
• SMILES: n1(c(ncc1CNCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1)C)C
• Canonical SMILES: Cn1c(CNCc2cccnc2Oc2cccc(c2)C(F)(F)F)cnc1C
• InChI: InChI=1S/C19H19F3N4O/c1-13-25-12-16(26(13)2)11-23-10-14-5-4-8-24-18(14)27-17-7-3-6-15(9-17)19(20,21)22/h3-9,12,23H,10-11H2,1-2H3
• InChIKey: XTYJYBITFRYMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,2-dimethyl-1H-imidazol-5-yl)methyl]({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(2,3-dimethylimidazol-4-yl)methyl]({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine
• 别名: 1-(1,2-dimethyl-1H-imidazol-5-yl)-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8295137
• LogD (pH = 7.4): 2.7312608
• Log P: 3.1592605
• 摩尔折射率: 96.4594 cm^3
• 极化性: 35.91542 Å^3
• 极化表面积: 51.97 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.08
• 极化表面积: 51.97 Å^2