5-acetyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 519608
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1nn2c(c1)CN(CC2)C(=O)C)Cc1nccn1C
• InChI: InChI=1S/C17H24N6O2/c1-4-6-22(12-16-18-5-7-20(16)3)17(25)15-10-14-11-21(13(2)24)8-9-23(14)19-15/h5,7,10H,4,6,8-9,11-12H2,1-3H3
• InChIKey: ZJCZKXYVVXASOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(1-methylimidazol-2-yl)methyl]-N-propyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7646778
• LogD (pH = 7.4): -0.23376788
• Log P: -0.21610813
• 摩尔折射率: 105.2473 cm^3
• 极化性: 35.24758 Å^3
• 极化表面积: 76.26 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: 4
• 质子供体: 0
• Log P: -1.03
• LOG S: -2.14
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 5