N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 502139
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2cn(nc2)C)cc1
• Canonical SMILES: Cn1ncc(c1)CNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-27-15-17(13-24-27)12-22-19-11-10-18(14-23-19)21-25-20(26-28-21)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,13-15H,5,8-9,12H2,1H3,(H,22,23)
• InChIKey: KFVPGWUTSATSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.26392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9079313
• LogD (pH = 7.4): 4.0197244
• Log P: 4.0213633
• 摩尔折射率: 132.1904 cm^3
• 极化性: 40.92132 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.15
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 8