N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 650369
• 分子式: C12H11F4N5O
• 平均质量: 317.2422528
• 单一同位素质量: 317.08997288
• SMILES: n1nn(cn1)CCC(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C12H11F4N5O/c13-10-2-1-9(12(14,15)16)5-8(10)6-17-11(22)3-4-21-7-18-19-20-21/h1-2,5,7H,3-4,6H2,(H,17,22)
• InChIKey: ZLKLBXHWRKRKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)benzyl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.743314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2294645
• LogD (pH = 7.4): 1.229463
• Log P: 1.2294648
• 摩尔折射率: 81.8402 cm^3
• 极化性: 24.745531 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.41
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5