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

• ChemBase ID: 399479
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ccc(OC(C)C)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H25N3O4/c1-14(2)27-18-7-4-15(5-8-18)20(26)22-10-3-11-23-17(13-22)12-16(21-23)6-9-19(24)25/h4-5,7-8,12,14H,3,6,9-11,13H2,1-2H3,(H,24,25)
• InChIKey: AQSXHJNYUACOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9310515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22465326
• LogD (pH = 7.4): -1.3952183
• Log P: 1.803952
• Molar Refractivity: 112.3351 cm^3
• Polarizability: 38.465717 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.09
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6