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

• ChemBase编号: 357942
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: o1c(nnc1C1CCC1)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nnc(o1)C1CCC1
• InChI: InChI=1S/C13H19N5O2/c1-18-11(6-7-14-18)10(8-19-2)15-13-17-16-12(20-13)9-4-3-5-9/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,17)
• InChIKey: CWDWWERXGQFXCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.974721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54278594
• LogD (pH = 7.4): 0.44747236
• Log P: 0.54426914
• 摩尔折射率: 87.1988 cm^3
• 极化性: 27.58475 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.81
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 6