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

• ChemBase ID: 521570
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)CCOc1ccccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C19H23N3O4/c23-18(9-12-26-17-5-2-1-3-6-17)21-10-4-11-22-16(14-21)13-15(20-22)7-8-19(24)25/h1-3,5-6,13H,4,7-12,14H2,(H,24,25)
• InChIKey: JQNIRIWURXLMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4812133
• LogD (pH = 7.4): -2.1055698
• Log P: 1.0879822
• Molar Refractivity: 106.6955 cm^3
• Polarizability: 36.845688 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -2.82
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7