N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 408554
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: n1c(onc1CCNC(=O)c1c[nH]nc1)C1CCC1
• Canonical SMILES: O=C(c1c[nH]nc1)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C12H15N5O2/c18-11(9-6-14-15-7-9)13-5-4-10-16-12(19-17-10)8-2-1-3-8/h6-8H,1-5H2,(H,13,18)(H,14,15)
• InChIKey: VLEPUVAXGXGGQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0182905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8443296
• LogD (pH = 7.4): 0.83423126
• Log P: 0.8444794
• 摩尔折射率: 69.6002 cm^3
• 极化性: 25.029587 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.56
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5