5-cyclobutyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 790285
• 分子式: C13H16F3N5O
• 平均质量: 315.2942496
• 单一同位素质量: 315.13069482
• SMILES: c1(nn(c(c1)C)CCNc1oc(nn1)C1CCC1)C(F)(F)F
• Canonical SMILES: Cc1cc(nn1CCNc1nnc(o1)C1CCC1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N5O/c1-8-7-10(13(14,15)16)20-21(8)6-5-17-12-19-18-11(22-12)9-3-2-4-9/h7,9H,2-6H2,1H3,(H,17,19)
• InChIKey: DHEVHAYBVHTVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.170553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1519773
• LogD (pH = 7.4): 2.1519144
• Log P: 2.1519845
• 摩尔折射率: 86.8354 cm^3
• 极化性: 26.270868 Å^3
• 极化表面积: 68.77 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.88
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6