N-methyl-1-[2-(piperazin-1-yl)ethyl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 411993
• 分子式: C16H26N8O2
• 平均质量: 362.43004
• 单一同位素质量: 362.21787211
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCNCC1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H26N8O2/c1-12(2)15-18-14(20-26-15)11-22(3)16(25)13-10-24(21-19-13)9-8-23-6-4-17-5-7-23/h10,12,17H,4-9,11H2,1-3H3
• InChIKey: CNZIAXMPPBKFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(piperazin-1-yl)ethyl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-[2-(1-piperazinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9597251
• LogD (pH = 7.4): -1.5491865
• Log P: 0.27907553
• 摩尔折射率: 108.9742 cm^3
• 极化性: 36.317673 Å^3
• 极化表面积: 105.21 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: 8
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.71
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 7