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

• ChemBase编号: 756931
• 分子式: C13H16N8S
• 平均质量: 316.38474
• 单一同位素质量: 316.12186355
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCSc1[nH]nnc1
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C13H16N8S/c1-4-21-10(8-14-1)7-11(18-21)13-15-2-3-20(13)5-6-22-12-9-16-19-17-12/h2-3,7,9,14H,1,4-6,8H2,(H,16,17,19)
• InChIKey: XFMVHCGSNJHXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]sulfanyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-{[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]sulfanyl}-3H-1,2,3-triazole
• 别名: 2-{1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 7.376132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9654758
• LogD (pH = 7.4): -0.36819735
• Log P: -0.34975436
• 摩尔折射率: 107.0478 cm^3
• 极化性: 32.671185 Å^3
• 极化表面积: 89.24 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: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -0.86
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 5