5-tert-butyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 439289
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: o1c(nnc1NCc1n[nH]c2c1CCC2)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)NCc1n[nH]c2c1CCC2)(C)C
• InChI: InChI=1S/C13H19N5O/c1-13(2,3)11-17-18-12(19-11)14-7-10-8-5-4-6-9(8)15-16-10/h4-7H2,1-3H3,(H,14,18)(H,15,16)
• InChIKey: BRUYJEVRTFPJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.650329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9160807
• LogD (pH = 7.4): 1.9139093
• Log P: 1.916223
• 摩尔折射率: 75.4843 cm^3
• 极化性: 26.779926 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.85
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4