5-acetyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 791729
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C20H24N6O2/c1-13-5-4-6-16-19(13)22-18(21-16)7-8-24(3)20(28)17-11-15-12-25(14(2)27)9-10-26(15)23-17/h4-6,11H,7-10,12H2,1-3H3,(H,21,22)
• InChIKey: ZJPIGISVPLKOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45469385
• LogD (pH = 7.4): 0.8279946
• Log P: 0.83604777
• 摩尔折射率: 116.7743 cm^3
• 极化性: 40.86284 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -3.0
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4