3-{[3-(3-{furo[3,2-c]pyridin-4-yl}phenyl)-1H-pyrazol-1-yl]methyl}-5-methyl-1,2,4-oxadiazole

• ChemBase编号: 339853
• 分子式: C20H15N5O2
• 平均质量: 357.3654
• 单一同位素质量: 357.12257475
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2c3c(occ3)ccn2)ccc1
• Canonical SMILES: Cc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1nccc2c1cco2
• InChI: InChI=1S/C20H15N5O2/c1-13-22-19(24-27-13)12-25-9-6-17(23-25)14-3-2-4-15(11-14)20-16-7-10-26-18(16)5-8-21-20/h2-11H,12H2,1H3
• InChIKey: SJDZFOCVEHHTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.665456
• LogD (pH = 7.4): 3.6701634
• Log P: 3.6702237
• 摩尔折射率: 110.3541 cm^3
• 极化性: 40.773876 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.29
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4