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

• ChemBase ID: 779554
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(nn2c(c1)CN(Cc1c(nc3c(c1)cccc3)OC)CCC2)C(=O)O
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-26-18-14(9-13-5-2-3-6-16(13)20-18)11-22-7-4-8-23-15(12-22)10-17(21-23)19(24)25/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3,(H,24,25)
• InChIKey: BYBPEFDKZSEXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.91
• LOG S: -4.25
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 108.4728 cm^3
• Polarizability: 38.118652 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.9163897
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.19005321
• LogD (pH = 7.4): -0.64533234
• Log P: -0.18151167