N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]pyrazine-2-carboxamide

• ChemBase编号: 846783
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1c(onc1CCNC(=O)c1nccnc1)C1CCCC1
• Canonical SMILES: O=C(c1cnccn1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H17N5O2/c20-13(11-9-15-7-8-16-11)17-6-5-12-18-14(21-19-12)10-3-1-2-4-10/h7-10H,1-6H2,(H,17,20)
• InChIKey: JZCZMEDNBCPARL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]pyrazine-2-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.520085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8771572
• LogD (pH = 7.4): 0.87715715
• Log P: 0.8771575
• 摩尔折射率: 75.828 cm^3
• 极化性: 28.2429 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.95
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5