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

• ChemBase编号: 402439
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2cncnc2)ccc1
• Canonical SMILES: Cc1onc(c1Cn1ccc(n1)c1cccc(c1)c1cncnc1)C
• InChI: InChI=1S/C19H17N5O/c1-13-18(14(2)25-23-13)11-24-7-6-19(22-24)16-5-3-4-15(8-16)17-9-20-12-21-10-17/h3-10,12H,11H2,1-2H3
• InChIKey: SFUIZCSPQUICQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 5-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 5-(3-{1-[(3,5-dimethyl-4-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): 2.577673
• LogD (pH = 7.4): 2.5778444
• Log P: 2.5778465
• 摩尔折射率: 107.3219 cm^3
• 极化性: 38.13366 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4