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

• ChemBase ID: 734869
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC(=O)N
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)CC(=O)N
• InChI: InChI=1S/C12H18N4O3/c13-11(17)8-15-4-1-5-16-10(7-15)6-9(14-16)2-3-12(18)19/h6H,1-5,7-8H2,(H2,13,17)(H,18,19)
• InChIKey: VGSWQCOBNPXHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9079998
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.457978
• LogD (pH = 7.4): -4.3818383
• Log P: -3.4290097
• Molar Refractivity: 79.6696 cm^3
• Polarizability: 26.227497 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.47
• LOG S: -1.2
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 5