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

• ChemBase编号: 622564
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)CCn1ncnc1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)CCn1cncn1
• InChI: InChI=1S/C17H23N7O2/c25-16(20-13-1-2-13)4-3-14-9-15-10-22(7-8-24(15)21-14)17(26)5-6-23-12-18-11-19-23/h9,11-13H,1-8,10H2,(H,20,25)
• InChIKey: WSEVICYWKGQWGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1909589
• LogD (pH = 7.4): -1.1906716
• Log P: -1.190668
• 摩尔折射率: 117.3745 cm^3
• 极化性: 35.788998 Å^3
• 极化表面积: 97.94 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: 1
• Log P: -2.28
• LOG S: -1.17
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7