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

• ChemBase编号: 787510
• 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)NCCn1nccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCn1cccn1
• InChI: InChI=1S/C20H22ClN5O2/c21-16-5-3-15(4-6-16)20(9-1-10-20)19-25-24-18(28-19)8-7-17(27)22-12-14-26-13-2-11-23-26/h2-6,11,13H,1,7-10,12,14H2,(H,22,27)
• InChIKey: KMSQTMBEWHBZRS-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-1-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(pyrazol-1-yl)ethyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.815728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1900873
• LogD (pH = 7.4): 2.1902182
• Log P: 2.1902199
• 摩尔折射率: 128.365 cm^3
• 极化性: 40.31675 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.98
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8