N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 605274
• 分子式: C17H26N8O2
• 平均质量: 374.44074
• 单一同位素质量: 374.21787211
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1nc(on1)C1CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H26N8O2/c26-16(19-5-4-15-20-17(27-22-15)13-2-1-3-13)14-12-25(23-21-14)11-10-24-8-6-18-7-9-24/h12-13,18H,1-11H2,(H,19,26)
• InChIKey: CCWZTTUAZKQPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.725793
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0548384
• LogD (pH = 7.4): -1.6442301
• Log P: 0.18407391
• 摩尔折射率: 111.5757 cm^3
• 极化性: 37.43485 Å^3
• 极化表面积: 114.0 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: 8
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.35
• 极化表面积: 114.0 Å^2
• 可自由旋转的化学键: 8