1-{[1-ethyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 724925
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: c1(nc(n(n1)CC)Cn1cc(C(F)(F)F)ccc1=O)c1oc(cc1)C
• Canonical SMILES: CCn1nc(nc1Cn1cc(ccc1=O)C(F)(F)F)c1ccc(o1)C
• InChI: InChI=1S/C16H15F3N4O2/c1-3-23-13(20-15(21-23)12-6-4-10(2)25-12)9-22-8-11(16(17,18)19)5-7-14(22)24/h4-8H,3,9H2,1-2H3
• InChIKey: YLDSVBLVAPAUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-ethyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[2-ethyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{[1-ethyl-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.579079
• LogD (pH = 7.4): 2.57909
• Log P: 2.5790904
• 摩尔折射率: 107.8739 cm^3
• 极化性: 31.035744 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.11
• 极化表面积: 65.85 Å^2
• 可自由旋转的化学键: 5