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

• ChemBase编号: 684407
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(c2n(C(c3nc(c(s3)C)C)CC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCC(n1ccnc1c1cc2n(n1)CCNC2)c1sc(c(n1)C)C
• InChI: InChI=1S/C17H22N6S/c1-4-15(17-20-11(2)12(3)24-17)22-7-6-19-16(22)14-9-13-10-18-5-8-23(13)21-14/h6-7,9,15,18H,4-5,8,10H2,1-3H3
• InChIKey: CCYXPPZTTAQRKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1,3-thiazole
• IUPAC传统名: 4,5-dimethyl-2-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]-1,3-thiazole
• 别名: 2-{1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-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): 0.17908524
• LogD (pH = 7.4): 1.9807068
• Log P: 2.5487075
• 摩尔折射率: 116.5127 cm^3
• 极化性: 36.797935 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: 1.22
• LOG S: -1.73
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4