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

• ChemBase编号: 375054
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: o1c(nnc1C(C)(C)C)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C13H21N5O/c1-6-9(10-7-8-14-18(10)5)15-12-17-16-11(19-12)13(2,3)4/h7-9H,6H2,1-5H3,(H,15,17)
• InChIKey: SEGODVILWODGSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.218981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0455651
• LogD (pH = 7.4): 2.039534
• Log P: 2.0457466
• 摩尔折射率: 87.1301 cm^3
• 极化性: 27.571241 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: 1.42
• LOG S: -2.85
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5