5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine

• ChemBase编号: 650810
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: n1c(onc1Cc1ccc(Cl)cc1)c1cnc(NCCc2c[nH]nc2)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C19H17ClN6O/c20-16-4-1-13(2-5-16)9-18-25-19(27-26-18)15-3-6-17(22-12-15)21-8-7-14-10-23-24-11-14/h1-6,10-12H,7-9H2,(H,21,22)(H,23,24)
• InChIKey: ZKNQYZPAPPYKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(4-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 15.5154915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8596845
• LogD (pH = 7.4): 3.9819689
• Log P: 3.9837859
• 摩尔折射率: 117.3322 cm^3
• 极化性: 39.196117 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.94
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 7