2-{5-[2-(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: 750392
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1nc(no1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H18N8O/c1-2-5-20-14(3-1)17-22-16(27-24-17)4-8-25-9-7-21-18(25)15-11-13-12-19-6-10-26(13)23-15/h1-3,5,7,9,11,19H,4,6,8,10,12H2
• InChIKey: ARGRILPEVRTIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(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-[2-(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-{2-[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): -0.92367494
• LogD (pH = 7.4): 0.90380853
• Log P: 1.4722993
• 摩尔折射率: 130.8363 cm^3
• 极化性: 38.093624 Å^3
• 极化表面积: 99.48 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: 7
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.52
• 极化表面积: 99.48 Å^2
• 可自由旋转的化学键: 5