3-{5-[(6-methoxy-1H-indazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 686608
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1n[nH]c3c1ccc(c3)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H21N5O3/c1-26-14-3-4-15-16(9-14)19-20-17(15)11-22-6-7-23-13(10-22)8-12(21-23)2-5-18(24)25/h3-4,8-9H,2,5-7,10-11H2,1H3,(H,19,20)(H,24,25)
• InChIKey: SGGWUSNDJQHHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(6-methoxy-1H-indazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(6-methoxy-1H-indazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[(6-methoxy-1H-indazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6787674
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4873222
• LogD (pH = 7.4): -2.1836
• Log P: -1.4726532
• Molar Refractivity: 107.4661 cm^3
• Polarizability: 37.67591 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.35
• LOG S: -5.47
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 6