5-[3-(1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazol-3-yl)phenyl]pyrimidine

• ChemBase编号: 436231
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(noc1CC(C)C)Cn1nc(cc1)c1cc(c2cncnc2)ccc1
• Canonical SMILES: CC(Cc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1cncnc1)C
• InChI: InChI=1S/C20H20N6O/c1-14(2)8-20-23-19(25-27-20)12-26-7-6-18(24-26)16-5-3-4-15(9-16)17-10-21-13-22-11-17/h3-7,9-11,13-14H,8,12H2,1-2H3
• InChIKey: LIGKQTJFDZWEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazol-3-yl)phenyl]pyrimidine
• IUPAC传统名: 5-[3-(1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazol-3-yl)phenyl]pyrimidine
• 别名: 5-(3-{1-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.604905
• LogD (pH = 7.4): 3.605023
• Log P: 3.6050246
• 摩尔折射率: 114.4827 cm^3
• 极化性: 41.00891 Å^3
• 极化表面积: 82.52 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: 2.63
• LOG S: -4.08
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6