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

• ChemBase编号: 669789
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1c(noc1C(C)C)Cn1nc(cc1)c1cc(c2cncnc2)ccc1
• Canonical SMILES: CC(c1onc(n1)Cn1ccc(n1)c1cccc(c1)c1cncnc1)C
• InChI: InChI=1S/C19H18N6O/c1-13(2)19-22-18(24-26-19)11-25-7-6-17(23-25)15-5-3-4-14(8-15)16-9-20-12-21-10-16/h3-10,12-13H,11H2,1-2H3
• InChIKey: GBMYWVWHTAOZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazol-3-yl)phenyl]pyrimidine
• IUPAC传统名: 5-(3-{1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 5-(3-{1-[(5-isopropyl-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): 3.4133966
• LogD (pH = 7.4): 3.4135146
• Log P: 3.413516
• 摩尔折射率: 109.9076 cm^3
• 极化性: 39.163807 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.52
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5