1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 627274
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1nc2c(s1)CCC2
• Canonical SMILES: C1NCc2n(C1)nc(c2)c1nccn1CCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H20N6S/c1-2-13-15(3-1)24-16(20-13)4-7-22-8-6-19-17(22)14-10-12-11-18-5-9-23(12)21-14/h6,8,10,18H,1-5,7,9,11H2
• InChIKey: WHZTUOULKPJGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45523763
• LogD (pH = 7.4): 1.3628886
• Log P: 1.9312435
• 摩尔折射率: 114.9419 cm^3
• 极化性: 35.994915 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.28
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4