methyl 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 418725
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(on1)Cn1nc(cc1)C(=O)OC)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COC(=O)c1ccn(n1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H22N4O3/c1-14-5-7-15(8-6-14)20(10-3-4-11-20)19-21-17(27-23-19)13-24-12-9-16(22-24)18(25)26-2/h5-9,12H,3-4,10-11,13H2,1-2H3
• InChIKey: GOAMNYOSLIYURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)pyrazole-3-carboxylate
• 别名: methyl 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3857164
• LogD (pH = 7.4): 4.3857164
• Log P: 4.3857164
• 摩尔折射率: 122.5276 cm^3
• 极化性: 37.81764 Å^3
• 极化表面积: 83.04 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: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.61
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6