N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

• ChemBase编号: 784855
• 分子式: C16H11F3N8O
• 平均质量: 388.3067496
• 单一同位素质量: 388.10079167
• SMILES: n1c(noc1c1cnc(NCc2nnn[nH]2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1noc(n1)c1ccc(nc1)NCc1nnn[nH]1)(F)F
• InChI: InChI=1S/C16H11F3N8O/c17-16(18,19)11-3-1-2-9(6-11)14-22-15(28-25-14)10-4-5-12(20-7-10)21-8-13-23-26-27-24-13/h1-7H,8H2,(H,20,21)(H,23,24,26,27)
• InChIKey: OQHWTBZLPZZFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• IUPAC传统名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• 别名: N-(1H-tetrazol-5-ylmethyl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 4.032608
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9390918
• LogD (pH = 7.4): 1.6831568
• Log P: 2.0923245
• 摩尔折射率: 117.7111 cm^3
• 极化性: 33.941765 Å^3
• 极化表面积: 118.3 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: 7
• 质子供体: 2
• Log P: 3.48
• LOG S: -5.0
• 极化表面积: 118.3 Å^2
• 可自由旋转的化学键: 6