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

• ChemBase编号: 339748
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cc2n(n1)CCN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-23(12-17-11-21-24(2)13-17)20(27)19-10-18-15-25(8-9-26(18)22-19)14-16-6-4-3-5-7-16/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3
• InChIKey: KXSACDOHBZOXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-benzyl-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 1.0877342
• LogD (pH = 7.4): 1.6372951
• Log P: 1.6516279
• 摩尔折射率: 128.041 cm^3
• 极化性: 39.495186 Å^3
• 极化表面积: 59.19 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: 1.3
• LOG S: -2.96
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5