N-{2-[2-(trifluoromethyl)phenyl]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 464734
• 分子式: C15H12F3N5O
• 平均质量: 335.2838896
• 单一同位素质量: 335.09939469
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H12F3N5O/c16-15(17,18)12-4-2-1-3-10(12)7-8-19-14(24)11-5-6-13-20-21-22-23(13)9-11/h1-6,9H,7-8H2,(H,19,24)
• InChIKey: DHMLOPFVIAFQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.584972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7682316
• LogD (pH = 7.4): 2.7682314
• Log P: 2.7682319
• 摩尔折射率: 93.4672 cm^3
• 极化性: 28.868454 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 1.54
• LOG S: -2.96
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5