3-{5-[3-(hydroxymethyl)quinolin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 508824
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(nc2c(cc1CO)cccc2)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H22N4O3/c25-13-15-10-14-4-1-2-5-18(14)21-20(15)23-8-3-9-24-17(12-23)11-16(22-24)6-7-19(26)27/h1-2,4-5,10-11,25H,3,6-9,12-13H2,(H,26,27)
• InChIKey: HJXPEWYIOSGQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(hydroxymethyl)quinolin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[3-(hydroxymethyl)quinolin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[3-(hydroxymethyl)-2-quinolinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8402307
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2017179
• LogD (pH = 7.4): -1.2072217
• Log P: 0.40907693
• Molar Refractivity: 113.312 cm^3
• Polarizability: 39.52011 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.56
• LOG S: -1.0
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 5