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

• ChemBase编号: 707034
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(onc1C(C)C)c1cnc(c2cn(nc2)Cc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C21H21N5O2/c1-14(2)20-24-21(28-25-20)16-6-9-19(22-10-16)17-11-23-26(13-17)12-15-4-7-18(27-3)8-5-15/h4-11,13-14H,12H2,1-3H3
• InChIKey: MHOPSYHXOMLZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}pyridine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2251463
• LogD (pH = 7.4): 4.2253914
• Log P: 4.2253947
• 摩尔折射率: 128.188 cm^3
• 极化性: 41.90858 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: 3.24
• LOG S: -4.7
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6