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

• ChemBase编号: 364198
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc(on2)Cc2sccc2)ccn1
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1Cc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H17N7OS/c1-2-13(26-7-1)9-16-20-15(22-25-16)11-23-5-4-19-17(23)14-8-12-10-18-3-6-24(12)21-14/h1-2,4-5,7-8,18H,3,6,9-11H2
• InChIKey: LFYQRIFLBIPUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 2-(1-{[5-(2-thienylmethyl)-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): -0.3829942
• LogD (pH = 7.4): 1.4337952
• Log P: 2.0020483
• 摩尔折射率: 119.4909 cm^3
• 极化性: 36.980156 Å^3
• 极化表面积: 86.59 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.79
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5