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

• ChemBase编号: 817734
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H18N6S/c1-11-14(22-10-18-11)2-5-20-6-4-17-15(20)13-8-12-9-16-3-7-21(12)19-13/h4,6,8,10,16H,2-3,5,7,9H2,1H3
• InChIKey: JHUZEXQKYBWPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[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: 4-methyl-5-[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-(4-methyl-1,3-thiazol-5-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): -1.2234538
• LogD (pH = 7.4): 0.59118354
• Log P: 1.1594942
• 摩尔折射率: 107.761 cm^3
• 极化性: 33.122066 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: -0.73
• LOG S: -1.17
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4