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

• ChemBase编号: 566108
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: o1c(nnc1C(C)(C)C)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(c1nnc(o1)C(C)(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H23N5O/c1-9-11(10(2)16-15-9)7-8-19(6)13-18-17-12(20-13)14(3,4)5/h7-8H2,1-6H3,(H,15,16)
• InChIKey: DEPZIFDNXXUCSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.27304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3141656
• LogD (pH = 7.4): 2.317784
• Log P: 2.3178303
• 摩尔折射率: 81.8248 cm^3
• 极化性: 29.25655 Å^3
• 极化表面积: 70.84 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: 1.99
• LOG S: -3.78
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5