4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 578037
• 分子式: C20H20F3N5O
• 平均质量: 403.4009096
• 单一同位素质量: 403.16199495
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)nnn(c1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N5O/c1-2-17-18-7-4-8-26(18)9-10-28(17)19(29)16-13-27(25-24-16)12-14-5-3-6-15(11-14)20(21,22)23/h3-8,11,13,17H,2,9-10,12H2,1H3
• InChIKey: FEXPGOVFWVAGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole
• 别名: 1-ethyl-2-({1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0220013
• LogD (pH = 7.4): 4.0220013
• Log P: 4.0220013
• 摩尔折射率: 113.5239 cm^3
• 极化性: 37.340973 Å^3
• 极化表面积: 55.95 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: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.66
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3