5-tert-butyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 329193
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: o1c(nnc1C(C)(C)C)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: CC(c1ccccc1n1cccn1)Nc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C17H21N5O/c1-12(19-16-21-20-15(23-16)17(2,3)4)13-8-5-6-9-14(13)22-11-7-10-18-22/h5-12H,1-4H3,(H,19,21)
• InChIKey: NDLKHLNUFOXFOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.05074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.261113
• LogD (pH = 7.4): 3.2602596
• Log P: 3.2611816
• 摩尔折射率: 92.1869 cm^3
• 极化性: 34.210026 Å^3
• 极化表面积: 68.77 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: 2.84
• LOG S: -3.81
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5