5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

• ChemBase编号: 476907
• 分子式: C23H18N6O
• 平均质量: 394.42862
• 单一同位素质量: 394.15420923
• SMILES: n1c(onc1C)c1cnc(c2cc(c3nn(cc3)Cc3cnccc3)ccc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)c1cccc(c1)c1ccn(n1)Cc1cccnc1
• InChI: InChI=1S/C23H18N6O/c1-16-26-23(30-28-16)20-7-8-21(25-14-20)18-5-2-6-19(12-18)22-9-11-29(27-22)15-17-4-3-10-24-13-17/h2-14H,15H2,1H3
• InChIKey: UFDKLPDZPRSRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• 别名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{3-[1-(3-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9008799
• LogD (pH = 7.4): 4.043894
• Log P: 4.046148
• 摩尔折射率: 135.1307 cm^3
• 极化性: 45.800888 Å^3
• 极化表面积: 82.52 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: 3.04
• LOG S: -3.37
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5