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

• ChemBase编号: 582362
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(ncnn1CC)C(NC(=O)CCc1nn2c(c1)CNCC2)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)CCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C15H23N7O/c1-3-21-15(17-10-18-21)11(2)19-14(23)5-4-12-8-13-9-16-6-7-22(13)20-12/h8,10-11,16H,3-7,9H2,1-2H3,(H,19,23)
• InChIKey: FRJBRJCHRYLNHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.830038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5669227
• LogD (pH = 7.4): -0.8930661
• Log P: -0.45455056
• 摩尔折射率: 109.5812 cm^3
• 极化性: 32.944553 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.64
• LOG S: -1.42
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6