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

• ChemBase编号: 832544
• 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(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(c1nnc(o1)C(C)(C)C)C
• InChI: InChI=1S/C14H23N5O/c1-14(2,3)12-16-17-13(20-12)18(4)8-6-7-11-9-15-19(5)10-11/h9-10H,6-8H2,1-5H3
• InChIKey: JLLFBHKFWCDPAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5550194
• LogD (pH = 7.4): 2.555142
• Log P: 2.5551436
• 摩尔折射率: 91.9006 cm^3
• 极化性: 29.33349 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.36
• LOG S: -3.73
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6