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

• ChemBase编号: 331522
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H20N6S/c1-12-15(23-11-19-12)3-2-6-21-7-5-18-16(21)14-9-13-10-17-4-8-22(13)20-14/h5,7,9,11,17H,2-4,6,8,10H2,1H3
• InChIKey: RVKSFXYFJSMOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(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-methyl-5-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]-1,3-thiazole
• 别名: 2-{1-[3-(4-methyl-1,3-thiazol-5-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): -0.779693
• LogD (pH = 7.4): 1.035738
• Log P: 1.6040629
• 摩尔折射率: 112.4056 cm^3
• 极化性: 34.9604 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: -1.64
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5