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

• ChemBase编号: 601872
• 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(Cc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)C(=O)C)N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C20H24N6O2/c1-12-7-16-17(8-13(12)2)22-19(21-16)11-24(4)20(28)18-9-15-10-25(14(3)27)5-6-26(15)23-18/h7-9H,5-6,10-11H2,1-4H3,(H,21,22)
• InChIKey: AGWQZFFECGWGGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.949135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73676944
• LogD (pH = 7.4): 1.1045839
• Log P: 1.1124564
• 摩尔折射率: 117.1161 cm^3
• 极化性: 40.782078 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.35
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3