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

• ChemBase编号: 684862
• 分子式: C13H17N9S
• 平均质量: 331.39938
• 单一同位素质量: 331.13276259
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCSc1n(nnn1)C
• Canonical SMILES: Cn1nnnc1SCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H17N9S/c1-20-13(16-18-19-20)23-7-6-21-4-3-15-12(21)11-8-10-9-14-2-5-22(10)17-11/h3-4,8,14H,2,5-7,9H2,1H3
• InChIKey: GYQKRGKXYPDYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]sulfanyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-methyl-5-{[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]sulfanyl}-1,2,3,4-tetrazole
• 别名: 2-(1-{2-[(1-methyl-1H-tetrazol-5-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9231358
• LogD (pH = 7.4): -0.11055275
• Log P: 0.45772597
• 摩尔折射率: 122.7 cm^3
• 极化性: 33.603027 Å^3
• 极化表面积: 91.27 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: 6
• 质子供体: 1
• Log P: -1.27
• LOG S: -0.83
• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 5