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

• ChemBase编号: 521392
• 分子式: C16H20N6S2
• 平均质量: 360.5002
• 单一同位素质量: 360.11908667
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H20N6S2/c1-23-11-15-19-12(10-24-15)2-5-21-6-4-18-16(21)14-8-13-9-17-3-7-22(13)20-14/h4,6,8,10,17H,2-3,5,7,9,11H2,1H3
• InChIKey: UJPCXDATWMKPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(methylsulfanyl)methyl]-4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-thiazole
• IUPAC传统名: 2-[(methylsulfanyl)methyl]-4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-1,3-thiazole
• 别名: 2-[1-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-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): -0.71949035
• LogD (pH = 7.4): 1.0938536
• Log P: 1.6621474
• 摩尔折射率: 119.6181 cm^3
• 极化性: 38.105865 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.22
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6