2-{5-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 485223
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(c2n(C(c3nc(no3)c3ncccc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC(n1ccnc1c1nn2c(c1)CNCC2)c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N8O/c1-12(18-22-16(24-27-18)14-4-2-3-5-20-14)25-8-7-21-17(25)15-10-13-11-19-6-9-26(13)23-15/h2-5,7-8,10,12,19H,6,9,11H2,1H3
• InChIKey: MLISDGUTUFXRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-(1-{1-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5739643
• LogD (pH = 7.4): 1.2378783
• Log P: 1.8060148
• 摩尔折射率: 130.6308 cm^3
• 极化性: 38.170837 Å^3
• 极化表面积: 99.48 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: -0.55
• LOG S: -1.68
• 极化表面积: 99.48 Å^2
• 可自由旋转的化学键: 4