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

• ChemBase编号: 477833
• 分子式: C10H10F3N5O
• 平均质量: 273.2145096
• 单一同位素质量: 273.08374463
• SMILES: c1(c(=O)n(ccc1)CCCn1nnnc1)C(F)(F)F
• Canonical SMILES: O=c1n(CCCn2cnnn2)cccc1C(F)(F)F
• InChI: InChI=1S/C10H10F3N5O/c11-10(12,13)8-3-1-4-17(9(8)19)5-2-6-18-7-14-15-16-18/h1,3-4,7H,2,5-6H2
• InChIKey: QFKMKPYASWGSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[3-(1H-tetrazol-1-yl)propyl]-3-(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): 0.24166192
• LogD (pH = 7.4): 0.24166206
• Log P: 0.24166206
• 摩尔折射率: 74.6626 cm^3
• 极化性: 21.560568 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: 0.72
• LOG S: -1.81
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5