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

• ChemBase ID: 711321
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C1Cc3c(OC1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O4/c24-19(25)7-6-16-11-17-12-22(8-3-9-23(17)21-16)20(26)15-10-14-4-1-2-5-18(14)27-13-15/h1-2,4-5,11,15H,3,6-10,12-13H2,(H,24,25)
• InChIKey: XEJBZRZCWXMCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33310044
• LogD (pH = 7.4): -1.957457
• Log P: 1.2360952
• Molar Refractivity: 109.908 cm^3
• Polarizability: 37.958855 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: 1.25
• LOG S: -2.96
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4