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

• ChemBase ID: 772453
• Molecular Formular: C16H18ClN5O3
• Molecular Mass: 363.79882
• Monoisotopic Mass: 363.10981714
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Nc1cnc(Cl)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C16H18ClN5O3/c17-14-4-2-12(9-18-14)19-16(25)21-6-1-7-22-13(10-21)8-11(20-22)3-5-15(23)24/h2,4,8-9H,1,3,5-7,10H2,(H,19,25)(H,23,24)
• InChIKey: NPBLCALVNVBWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(6-chloropyridin-3-yl)carbamoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(6-chloropyridin-3-yl)carbamoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-(5-{[(6-chloro-3-pyridinyl)amino]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.951967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71076095
• LogD (pH = 7.4): -2.3395522
• Log P: 0.8483142
• Molar Refractivity: 104.875 cm^3
• Polarizability: 34.736626 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.25
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4