methyl 5-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 516119
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3nc([nH]c3ccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C17H17N5O3/c1-10-18-13-5-3-4-12(15(13)19-10)16(23)21-6-7-22-11(9-21)8-14(20-22)17(24)25-2/h3-5,8H,6-7,9H2,1-2H3,(H,18,19)
• InChIKey: TYESUCICRCVRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.502851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57705694
• LogD (pH = 7.4): 0.76754004
• Log P: 0.7706978
• Molar Refractivity: 101.3588 cm^3
• Polarizability: 34.897617 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -2.96
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 3