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

• ChemBase编号: 432657
• 分子式: C15H18N6S2
• 平均质量: 346.47362
• 单一同位素质量: 346.10343661
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc(sc2)CSC)ccn1
• Canonical SMILES: CSCc1scc(n1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H18N6S2/c1-22-10-14-18-11(9-23-14)8-20-4-3-17-15(20)13-6-12-7-16-2-5-21(12)19-13/h3-4,6,9,16H,2,5,7-8,10H2,1H3
• InChIKey: DFWSUAPZHRNYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(methylsulfanyl)methyl]-4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazole
• IUPAC传统名: 2-[(methylsulfanyl)methyl]-4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,3-thiazole
• 别名: 2-[1-({2-[(methylthio)methyl]-1,3-thiazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9478673
• LogD (pH = 7.4): 0.85703254
• Log P: 1.4251347
• 摩尔折射率: 114.9187 cm^3
• 极化性: 36.34482 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.77
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5