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

• ChemBase编号: 449574
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(ncc(c1)C1=CCN(Cc2oc(nn2)c2occc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)C1=CCN(CC1)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C22H21N5O2/c1-16-5-2-3-6-19(16)27-14-18(13-23-27)17-8-10-26(11-9-17)15-21-24-25-22(29-21)20-7-4-12-28-20/h2-8,12-14H,9-11,15H2,1H3
• InChIKey: BVNKIOKUAFYTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine
• 别名: 1-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-4-[1-(2-methylphenyl)-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): 1.6379727
• LogD (pH = 7.4): 2.7430234
• Log P: 2.813756
• 摩尔折射率: 123.2303 cm^3
• 极化性: 42.712814 Å^3
• 极化表面积: 73.12 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: 2.81
• LOG S: -3.42
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5