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

• ChemBase编号: 324610
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1c(onc1C)c1cnc(c2cc(c3nn(cc3)CC=C)ccc2)cc1
• Canonical SMILES: C=CCn1ccc(n1)c1cccc(c1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C20H17N5O/c1-3-10-25-11-9-19(23-25)16-6-4-5-15(12-16)18-8-7-17(13-21-18)20-22-14(2)24-26-20/h3-9,11-13H,1,10H2,2H3
• InChIKey: IIQGMMPWEXJCSY-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-(prop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{3-[1-(prop-2-en-1-yl)pyrazol-3-yl]phenyl}pyridine
• 别名: 2-[3-(1-allyl-1H-pyrazol-3-yl)phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2836804
• LogD (pH = 7.4): 4.284906
• Log P: 4.2849216
• 摩尔折射率: 121.8377 cm^3
• 极化性: 40.64494 Å^3
• 极化表面积: 69.63 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: 3.54
• LOG S: -4.73
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5