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

• ChemBase编号: 493945
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2n[nH]c(c2)C)cc1
• Canonical SMILES: Cc1[nH]nc(c1)CNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-15-12-18(26-25-15)14-23-19-11-10-17(13-22-19)21-24-20(27-28-21)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,22,23)(H,25,26)
• InChIKey: HRGGXEDKNVMBHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.483672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1913066
• LogD (pH = 7.4): 4.2998276
• Log P: 4.301412
• 摩尔折射率: 121.6019 cm^3
• 极化性: 40.924 Å^3
• 极化表面积: 92.52 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: 2
• Log P: 4.38
• LOG S: -5.67
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 8