5-cyclopentyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 356819
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc(on2)C2CCCC2)ccn1
• Canonical SMILES: C1CCC(C1)c1onc(n1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H21N7O/c1-2-4-12(3-1)17-20-15(22-25-17)11-23-7-6-19-16(23)14-9-13-10-18-5-8-24(13)21-14/h6-7,9,12,18H,1-5,8,10-11H2
• InChIKey: MIQVJYNVYIABNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5445335
• LogD (pH = 7.4): 1.2722559
• Log P: 1.8405089
• 摩尔折射率: 114.4803 cm^3
• 极化性: 35.350742 Å^3
• 极化表面积: 86.59 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: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -1.62
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 4