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

• ChemBase ID: 852730
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1n(cc(c1)C(=O)C)C
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-13(23)14-8-16(20(2)10-14)11-21-6-3-7-22-17(12-21)9-15(19-22)4-5-18(24)25/h8-10H,3-7,11-12H2,1-2H3,(H,24,25)
• InChIKey: AYQSKDNGQNPKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.944189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6197102
• LogD (pH = 7.4): -2.5273573
• Log P: -1.5962952
• Molar Refractivity: 106.3112 cm^3
• Polarizability: 35.919846 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -3.44
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 6