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

• ChemBase编号: 343515
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1n(ccc1c1cc(c2ncc(cn2)CC)ccc1)Cc1noc(c1)C
• Canonical SMILES: CCc1cnc(nc1)c1cccc(c1)c1ccn(n1)Cc1noc(c1)C
• InChI: InChI=1S/C20H19N5O/c1-3-15-11-21-20(22-12-15)17-6-4-5-16(10-17)19-7-8-25(23-19)13-18-9-14(2)26-24-18/h4-12H,3,13H2,1-2H3
• InChIKey: FRJKGYOUKQYBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 5-ethyl-2-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 5-ethyl-2-(3-{1-[(5-methyl-3-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.209437
• LogD (pH = 7.4): 4.209584
• Log P: 4.209586
• 摩尔折射率: 122.1253 cm^3
• 极化性: 39.288666 Å^3
• 极化表面积: 69.63 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: 3.04
• LOG S: -4.32
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5