5-methoxy-2-{5-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 370235
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(CC2)CCC
• Canonical SMILES: CCCN1CCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C17H21N5O/c1-3-6-21-7-8-22-12(11-21)9-16(20-22)17-18-14-5-4-13(23-2)10-15(14)19-17/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,18,19)
• InChIKey: RCSJWAUFSMPCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{5-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methoxy-2-{5-propyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(5-methoxy-1H-benzimidazol-2-yl)-5-propyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.546963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.061081428
• LogD (pH = 7.4): 1.7452921
• Log P: 2.5095167
• Molar Refractivity: 110.7885 cm^3
• Polarizability: 36.028122 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -3.33
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4