5-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 570471
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1n(ccc1c1cc(c2cncnc2)ccc1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C19H19N5O/c1-2-17-9-18(25-23-17)12-24-7-6-19(22-24)15-5-3-4-14(8-15)16-10-20-13-21-11-16/h3-8,10-11,13,18H,2,9,12H2,1H3
• InChIKey: UGCPFKOWUCOMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 5-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 5-(3-{1-[(3-ethyl-4,5-dihydro-5-isoxazolyl)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): 3.1572723
• LogD (pH = 7.4): 3.1784596
• Log P: 3.1787367
• 摩尔折射率: 106.4933 cm^3
• 极化性: 38.94423 Å^3
• 极化表面积: 65.19 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.58
• 极化表面积: 65.19 Å^2
• 可自由旋转的化学键: 5