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

• ChemBase编号: 830274
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2nc([nH]n2)C)cc1
• Canonical SMILES: Cc1[nH]nc(n1)CNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-14-23-19(26-25-14)13-22-17-11-10-16(12-21-17)20-24-18(27-28-20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12H,5,8-9,13H2,1H3,(H,21,22)(H,23,25,26)
• InChIKey: PQQDNIDKRUHAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[(5-methyl-1H-1,2,4-triazol-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: 9.045519
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.91949
• LogD (pH = 7.4): 4.0153713
• Log P: 4.0263386
• 摩尔折射率: 120.0999 cm^3
• 极化性: 40.047047 Å^3
• 极化表面积: 105.41 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: 6
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.75
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 8