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

• ChemBase编号: 669234
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(ncc(c1)C1=CCN(Cc2oc(nn2)c2cnccc2)CC1)C(C)(C)C
• Canonical SMILES: CC(n1ncc(c1)C1=CCN(CC1)Cc1nnc(o1)c1cccnc1)(C)C
• InChI: InChI=1S/C20H24N6O/c1-20(2,3)26-13-17(12-22-26)15-6-9-25(10-7-15)14-18-23-24-19(27-18)16-5-4-8-21-11-16/h4-6,8,11-13H,7,9-10,14H2,1-3H3
• InChIKey: KNJBIMBXUIYXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(1-tert-butyl-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-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-1,3,4-oxadiazol-2-yl)pyridine
• 别名: 3-(5-{[4-(1-tert-butyl-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): 0.10280617
• LogD (pH = 7.4): 1.3223485
• Log P: 1.4184169
• 摩尔折射率: 127.9886 cm^3
• 极化性: 40.187767 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: 0.93
• LOG S: -1.64
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5