3-[5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,3,4-oxadiazol-2-yl]pyridine

• ChemBase编号: 708536
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: n1(ncc(c1)C1=CCN(Cc2oc(nn2)c2cnccc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)C1=CCN(CC1)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C23H22N6O/c1-17-5-2-3-7-21(17)29-15-20(14-25-29)18-8-11-28(12-9-18)16-22-26-27-23(30-22)19-6-4-10-24-13-19/h2-8,10,13-15H,9,11-12,16H2,1H3
• InChIKey: MLIRQJPFFAQNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,3,4-oxadiazol-2-yl]pyridine
• IUPAC传统名: 3-[5-({4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-1,3,4-oxadiazol-2-yl]pyridine
• 别名: 3-(5-{[4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-1,3,4-oxadiazol-2-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2373717
• LogD (pH = 7.4): 2.443307
• Log P: 2.535837
• 摩尔折射率: 128.6825 cm^3
• 极化性: 44.948734 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.91
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5