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

• ChemBase ID: 794464
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1nc(Cl)ccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccc(n1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-15-4-1-3-13(18-15)10-20-7-2-8-21-14(11-20)9-12(19-21)5-6-16(22)23/h1,3-4,9H,2,5-8,10-11H2,(H,22,23)
• InChIKey: RDWIIQIZFHKQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.799817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0856539
• LogD (pH = 7.4): -1.5398352
• Log P: -1.0917068
• Molar Refractivity: 99.5624 cm^3
• Polarizability: 33.759537 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -4.0
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5