3-(5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

• ChemBase ID: 552749
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CC1CN(C(C)C)CCO1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C18H28N4O4/c1-13(2)20-7-8-26-16(12-20)10-17(23)21-5-6-22-15(11-21)9-14(19-22)3-4-18(24)25/h9,13,16H,3-8,10-12H2,1-2H3,(H,24,25)
• InChIKey: KSNADPVUELQPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC Traditional name: 3-{5-[2-(4-isopropylmorpholin-2-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[(4-isopropyl-2-morpholinyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.549604
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6946883
• LogD (pH = 7.4): -2.9037755
• Log P: -2.7003365
• Molar Refractivity: 107.2091 cm^3
• Polarizability: 37.299778 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.59
• LOG S: -2.66
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6