3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 611147
• 分子式: C20H22ClN5O2
• 平均质量: 399.87398
• 单一同位素质量: 399.14620265
• SMILES: c1(nnc(o1)CCC(=O)NCCc1c[nH]nc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCc1c[nH]nc1
• InChI: InChI=1S/C20H22ClN5O2/c21-16-4-2-15(3-5-16)20(9-1-10-20)19-26-25-18(28-19)7-6-17(27)22-11-8-14-12-23-24-13-14/h2-5,12-13H,1,6-11H2,(H,22,27)(H,23,24)
• InChIKey: OJJYVOCHALLMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.190428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2778163
• LogD (pH = 7.4): 2.2779555
• Log P: 2.2779574
• 摩尔折射率: 118.4276 cm^3
• 极化性: 40.315437 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -5.8
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8