5-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 418434
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: c1(nn2c(c1)CN(C(=O)C(c1n[nH]c(=O)c3c1cccc3)C)CCC2)C(=O)O
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H19N5O4/c1-11(16-13-5-2-3-6-14(13)17(25)21-20-16)18(26)23-7-4-8-24-12(10-23)9-15(22-24)19(27)28/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,21,25)(H,27,28)
• InChIKey: FKOOGHYKQPMBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.165172
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.395783
• LogD (pH = 7.4): -2.53672
• Log P: 0.91486067
• Molar Refractivity: 111.7046 cm^3
• Polarizability: 37.201736 Å^3
• Polar Surface Area: 116.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.46
• LOG S: -3.23
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 3