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

• ChemBase编号: 685980
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(noc1COC)Cn1nc(cc1)c1cc(c2ccncc2)ccc1
• Canonical SMILES: COCc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1ccncc1
• InChI: InChI=1S/C19H17N5O2/c1-25-13-19-21-18(23-26-19)12-24-10-7-17(22-24)16-4-2-3-15(11-16)14-5-8-20-9-6-14/h2-11H,12-13H2,1H3
• InChIKey: UXRVSFOLFRUIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazol-3-yl)phenyl]pyridine
• IUPAC传统名: 4-[3-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazol-3-yl)phenyl]pyridine
• 别名: 4-[3-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-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): 2.6646001
• LogD (pH = 7.4): 2.7765892
• Log P: 2.778275
• 摩尔折射率: 108.3384 cm^3
• 极化性: 38.9713 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.14
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6