1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 536885
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: n1c(noc1c1cnc(N2CCN(C(=O)c3nc[nH]n3)CC2)cc1)C1CC1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H18N8O2/c26-17(15-19-10-20-22-15)25-7-5-24(6-8-25)13-4-3-12(9-18-13)16-21-14(23-27-16)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H,19,20,22)
• InChIKey: MMYZIIXXMMZBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.22637
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.794162
• LogD (pH = 7.4): 1.8147624
• Log P: 1.875075
• 摩尔折射率: 109.8987 cm^3
• 极化性: 35.7784 Å^3
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.46
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 4