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

• ChemBase ID: 752917
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1nc(ccc1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccc(n1)C
• InChI: InChI=1S/C17H22N4O2/c1-13-4-2-5-15(18-13)11-20-8-3-9-21-16(12-20)10-14(19-21)6-7-17(22)23/h2,4-5,10H,3,6-9,11-12H2,1H3,(H,22,23)
• InChIKey: ISSSUVFAMJRMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(6-methylpyridin-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-methylpyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[(6-methyl-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: 3.5576148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8070097
• LogD (pH = 7.4): -2.1899257
• Log P: -1.8168502
• Molar Refractivity: 98.2878 cm^3
• Polarizability: 33.55818 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: 0.13
• LOG S: -2.37
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5