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

• ChemBase编号: 551798
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nnn(c1)CC1ON=C(C1)CC)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: CCC1=NOC(C1)Cn1nnc(c1)c1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H20N6O/c1-3-16-8-17(26-23-16)11-25-12-18(22-24-25)15-9-20-19(21-10-15)14-6-4-5-13(2)7-14/h4-7,9-10,12,17H,3,8,11H2,1-2H3
• InChIKey: DFDHQIOSAHQPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,2,3-triazol-4-yl}-2-(3-methylphenyl)pyrimidine
• 别名: 5-{1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9886258
• LogD (pH = 7.4): 3.99514
• Log P: 3.9952238
• 摩尔折射率: 120.1664 cm^3
• 极化性: 39.13779 Å^3
• 极化表面积: 78.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.52
• 极化表面积: 78.08 Å^2