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

• ChemBase ID: 409358
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC(=O)N1CCCCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C18H28N4O3/c23-17(21-9-3-1-2-4-10-21)14-20-8-5-11-22-16(13-20)12-15(19-22)6-7-18(24)25/h12H,1-11,13-14H2,(H,24,25)
• InChIKey: GKRISXLJFFTMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9094706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8767926
• LogD (pH = 7.4): -2.601331
• Log P: -1.8715997
• Molar Refractivity: 106.206 cm^3
• Polarizability: 36.498142 Å^3
• Polar Surface Area: 78.67 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: 1.06
• LOG S: -2.65
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5