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

• ChemBase编号: 504108
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCSc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1SCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H19N7S/c1-20-5-3-18-15(20)23-9-8-21-6-4-17-14(21)13-10-12-11-16-2-7-22(12)19-13/h3-6,10,16H,2,7-9,11H2,1H3
• InChIKey: QGHCZAZWMJUKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-(1-{2-[(1-methyl-1H-imidazol-2-yl)thio]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): -1.3743271
• LogD (pH = 7.4): 0.6123156
• Log P: 1.1834661
• 摩尔折射率: 113.0749 cm^3
• 极化性: 35.306656 Å^3
• 极化表面积: 65.49 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: -0.44
• LOG S: -1.53
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5