prop-2-en-1-yl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase ID: 437874
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(C(=O)OCC=C)CC2
• Canonical SMILES: C=CCOC(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H19N5O3/c1-3-8-26-18(24)22-6-7-23-12(11-22)9-16(21-23)17-19-14-5-4-13(25-2)10-15(14)20-17/h3-5,9-10H,1,6-8,11H2,2H3,(H,19,20)
• InChIKey: WASWDZSBTHDCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC Traditional name: prop-2-en-1-yl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• Synonyms: allyl 2-(5-methoxy-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.545365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1700535
• LogD (pH = 7.4): 2.2068536
• Log P: 2.2076216
• Molar Refractivity: 116.5734 cm^3
• Polarizability: 38.06269 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -4.73
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 5