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

• ChemBase ID: 790379
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C(c1ccccc1)OC)C2
• Canonical SMILES: COC(C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O)c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-26-18(14-6-3-2-4-7-14)19(25)21-10-5-11-22-16(13-21)12-15(20-22)8-9-17(23)24/h2-4,6-7,12,18H,5,8-11,13H2,1H3,(H,23,24)
• InChIKey: GXUPMAJBDUFOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47282353
• LogD (pH = 7.4): -2.0971794
• Log P: 1.0963737
• Molar Refractivity: 106.8453 cm^3
• Polarizability: 36.854187 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: 1.36
• LOG S: -2.97
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6