3-[5-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 725863
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C1Oc3c(CC1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O4/c24-19(25)9-7-15-12-16-13-22(10-3-11-23(16)21-15)20(26)18-8-6-14-4-1-2-5-17(14)27-18/h1-2,4-5,12,18H,3,6-11,13H2,(H,24,25)
• InChIKey: OCMRXBUCUWDHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-[5-(3,4-dihydro-2H-chromen-2-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.02181432
• LogD (pH = 7.4): -1.6461701
• Log P: 1.5473828
• Molar Refractivity: 109.652 cm^3
• Polarizability: 37.958378 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -3.06
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4