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

• ChemBase编号: 727162
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NC(c2cn(nc2)C)C)cc1
• Canonical SMILES: Cn1ncc(c1)C(Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H24N6O/c1-16(19-14-24-28(2)15-19)25-20-12-11-18(13-23-20)22-26-21(27-29-22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-16H,6,9-10H2,1-2H3,(H,23,25)
• InChIKey: YFZRARFTCATOHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.626768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3246946
• LogD (pH = 7.4): 4.430321
• Log P: 4.431858
• 摩尔折射率: 136.6092 cm^3
• 极化性: 42.76276 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: 4.12
• LOG S: -5.55
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 8