3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase编号: 766403
• 分子式: C13H19N7OS
• 平均质量: 321.40126
• 单一同位素质量: 321.13717926
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H19N7OS/c21-12(15-4-6-22-13-9-16-19-17-13)2-1-10-7-11-8-14-3-5-20(11)18-10/h7,9,14H,1-6,8H2,(H,15,21)(H,16,17,19)
• InChIKey: FBBYUBKCWIOIFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.300352
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8438199
• LogD (pH = 7.4): -1.3854042
• Log P: -1.4293058
• 摩尔折射率: 96.6704 cm^3
• 极化性: 32.42635 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.34
• LOG S: -1.71
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7