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

• ChemBase ID: 456344
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C18H22N6O3/c1-12-7-16-19-14(9-17(25)24(16)20-12)10-22-5-2-6-23-15(11-22)8-13(21-23)3-4-18(26)27/h7-9,19H,2-6,10-11H2,1H3,(H,26,27)
• InChIKey: MPEGXJURNQDAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9095144
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3767319
• LogD (pH = 7.4): -3.1050668
• Log P: -2.3712287
• Molar Refractivity: 112.2827 cm^3
• Polarizability: 37.07467 Å^3
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.34
• LOG S: -4.99
• Polar Surface Area: 108.52 Å^2
• Rotatable Bonds: 5