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

• ChemBase编号: 361506
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)Cc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H19N7O/c1-13-22-18(24-27-13)15-4-2-14(3-5-15)12-25-8-7-21-19(25)17-10-16-11-20-6-9-26(16)23-17/h2-5,7-8,10,20H,6,9,11-12H2,1H3
• InChIKey: MIMZKUBAQVMGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]phenyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-{4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]phenyl}-1,2,4-oxadiazole
• 别名: 2-{1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-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): -0.21969077
• LogD (pH = 7.4): 1.6014464
• Log P: 2.1697903
• 摩尔折射率: 133.7795 cm^3
• 极化性: 38.966583 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: 0.23
• LOG S: -2.33
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 4