1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 532986
• 分子式: C15H17N7S
• 平均质量: 327.40738
• 单一同位素质量: 327.12661458
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2n3c(=NCC3)sc2)ccn1
• Canonical SMILES: C1NCc2n(C1)nc(c2)c1nccn1Cc1csc2=NCCn12
• InChI: InChI=1S/C15H17N7S/c1-6-22-11(8-16-1)7-13(19-22)14-17-2-4-20(14)9-12-10-23-15-18-3-5-21(12)15/h2,4,7,10,16H,1,3,5-6,8-9H2
• InChIKey: IGLIACRMRYHEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-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): -2.594357
• LogD (pH = 7.4): -0.29275134
• Log P: 0.2874621
• 摩尔折射率: 113.0115 cm^3
• 极化性: 34.7718 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.49
• LOG S: -1.62
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3