6-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 565414
• 分子式: C11H12F3N5O
• 平均质量: 287.2410896
• 单一同位素质量: 287.09939469
• SMILES: c1(C(F)(F)F)cc(=O)n(c(c1)C)CCCn1nnnc1
• Canonical SMILES: Cc1cc(cc(=O)n1CCCn1cnnn1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5O/c1-8-5-9(11(12,13)14)6-10(20)19(8)4-2-3-18-7-15-16-17-18/h5-7H,2-4H2,1H3
• InChIKey: ZUXPBEZIQMZTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-[3-(1H-tetrazol-1-yl)propyl]-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29154542
• LogD (pH = 7.4): 0.29154554
• Log P: 0.29154554
• 摩尔折射率: 80.4066 cm^3
• 极化性: 23.348866 Å^3
• 极化表面积: 63.91 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: 1.44
• LOG S: -2.52
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5