2-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridine

• ChemBase编号: 683392
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1n(ccc1c1cc(c2nc(ccc2)C)ccc1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1ccc(n1)c1cccc(c1)c1cccc(n1)C
• InChI: InChI=1S/C21H22N4O/c1-3-18-13-19(26-24-18)14-25-11-10-21(23-25)17-8-5-7-16(12-17)20-9-4-6-15(2)22-20/h4-12,19H,3,13-14H2,1-2H3
• InChIKey: RRQTUUZZNVYFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridine
• IUPAC传统名: 2-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazol-3-yl}phenyl)-6-methylpyridine
• 别名: 2-(3-{1-[(3-ethyl-4,5-dihydro-5-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.239234
• LogD (pH = 7.4): 4.3994107
• Log P: 4.401795
• 摩尔折射率: 111.8916 cm^3
• 极化性: 41.63513 Å^3
• 极化表面积: 52.3 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.1
• 极化表面积: 52.3 Å^2
• 可自由旋转的化学键: 5