N,N-dimethyl-2-[(naphthalen-1-ylformamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 618865
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12n(nc(c1)CNC(=O)c1c3c(ccc1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cccc2c1cccc2)N(C)C
• InChI: InChI=1S/C21H23N5O2/c1-24(2)21(28)25-10-11-26-17(14-25)12-16(23-26)13-22-20(27)19-9-5-7-15-6-3-4-8-18(15)19/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: JIURWFKSUCFPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(naphthalen-1-ylformamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(naphthalen-1-ylformamido)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-[(1-naphthoylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.190437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3013902
• LogD (pH = 7.4): 1.3014175
• Log P: 1.3014178
• 摩尔折射率: 118.6696 cm^3
• 极化性: 41.565735 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.4
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3