1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 638234
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(onc1C)C)CN1CC=C(c2cn(nc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C1=CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-21(16(2)27-23-15)14-24-10-8-17(9-11-24)18-12-22-25(13-18)19-4-6-20(26-3)7-5-19/h4-8,12-13H,9-11,14H2,1-3H3
• InChIKey: YDGFHSFXEQDQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[1-(4-methoxyphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.520607
• LogD (pH = 7.4): 2.2249315
• Log P: 2.6985173
• 摩尔折射率: 108.0904 cm^3
• 极化性: 40.69813 Å^3
• 极化表面积: 56.32 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: 3.19
• LOG S: -3.57
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5