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 ID: 601872
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 5-acetyl-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.949135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73676944
• LogD (pH = 7.4): 1.1045839
• Log P: 1.1124564
• Molar Refractivity: 117.1161 cm^3
• Polarizability: 40.782078 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.35
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3