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

• ChemBase编号: 676531
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1n(ccc1c1cc(c2cnccc2)ccc1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1ccc(n1)c1cccc(c1)c1cccnc1
• InChI: InChI=1S/C20H20N4O/c1-2-18-12-19(25-23-18)14-24-10-8-20(22-24)16-6-3-5-15(11-16)17-7-4-9-21-13-17/h3-11,13,19H,2,12,14H2,1H3
• InChIKey: OCSDXHIFHRSRKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8032043
• LogD (pH = 7.4): 3.883477
• Log P: 3.8845747
• 摩尔折射率: 107.6721 cm^3
• 极化性: 39.86647 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: 3.24
• LOG S: -4.39
• 极化表面积: 52.3 Å^2
• 可自由旋转的化学键: 5