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

• ChemBase编号: 865706
• 分子式: C17H16N8S
• 平均质量: 364.42754
• 单一同位素质量: 364.12186355
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc(sc2)c2nccnc2)ccn1
• Canonical SMILES: c1cnc(cn1)c1scc(n1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H16N8S/c1-2-20-15(9-18-1)17-22-12(11-26-17)10-24-5-4-21-16(24)14-7-13-8-19-3-6-25(13)23-14/h1-2,4-5,7,9,11,19H,3,6,8,10H2
• InChIKey: RJYNQBGIAZCNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazol-2-yl}pyrazine
• IUPAC传统名: 2-{4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,3-thiazol-2-yl}pyrazine
• 别名: 2-(1-{[2-(2-pyrazinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7091776
• LogD (pH = 7.4): 0.09566956
• Log P: 0.66377103
• 摩尔折射率: 128.4136 cm^3
• 极化性: 38.10315 Å^3
• 极化表面积: 86.34 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: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -1.75
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4