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

• ChemBase ID: 368060
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1c[nH]cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C15H18N4O3/c20-14(21)3-2-12-8-13-10-18(6-1-7-19(13)17-12)15(22)11-4-5-16-9-11/h4-5,8-9,16H,1-3,6-7,10H2,(H,20,21)
• InChIKey: RKNRTWLFNBZUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9108305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3308082
• LogD (pH = 7.4): -2.941778
• Log P: 0.26812437
• Molar Refractivity: 91.4633 cm^3
• Polarizability: 30.014416 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.49
• LOG S: -1.44
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4