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

• ChemBase编号: 671274
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1n(c(c(c1C)CCNc1oc(nn1)C1CCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNc1nnc(o1)C1CCC1)C
• InChI: InChI=1S/C15H23N5O/c1-4-20-11(3)13(10(2)19-20)8-9-16-15-18-17-14(21-15)12-6-5-7-12/h12H,4-9H2,1-3H3,(H,16,18)
• InChIKey: HDGBOQGTMRSZOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.901939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5853372
• LogD (pH = 7.4): 1.5878321
• Log P: 1.5878772
• 摩尔折射率: 95.8524 cm^3
• 极化性: 30.294174 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: 2.11
• LOG S: -4.22
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6