2-(5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase编号: 402236
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nc(on1)CN1CC(C(=O)c2n(ccn2)C)CCC1)c1nccnc1
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C17H19N7O2/c1-23-8-6-20-17(23)15(25)12-3-2-7-24(10-12)11-14-21-16(22-26-14)13-9-18-4-5-19-13/h4-6,8-9,12H,2-3,7,10-11H2,1H3
• InChIKey: BNUAMKPHYJFMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.7925005
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6046913
• LogD (pH = 7.4): 0.42040932
• Log P: 0.47636747
• 摩尔折射率: 104.6428 cm^3
• 极化性: 35.905155 Å^3
• 极化表面积: 102.83 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: 9
• 质子供体: 0
• Log P: 0.02
• LOG S: -0.9
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5