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

• ChemBase ID: 726945
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C18H25N5O3/c1-14-19-7-11-21(14)8-2-4-17(24)22-9-3-10-23-16(13-22)12-15(20-23)5-6-18(25)26/h7,11-12H,2-6,8-10,13H2,1H3,(H,25,26)
• InChIKey: LCHHCVOAGBLGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9412942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5359901
• LogD (pH = 7.4): -1.8617461
• Log P: -1.5540521
• Molar Refractivity: 107.2795 cm^3
• Polarizability: 36.611126 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.55
• LOG S: -2.66
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7