7-chloro-4-hydroxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}quinoline-3-carboxamide

• ChemBase ID: 480905
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: c1(c(c2c(nc1)cc(cc2)Cl)O)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H18ClN5O2/c19-11-2-3-14-16(6-11)21-10-15(17(14)25)18(26)22-8-12-7-13-9-20-4-1-5-24(13)23-12/h2-3,6-7,10,20H,1,4-5,8-9H2,(H,21,25)(H,22,26)
• InChIKey: FFHHDMATVBLNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-hydroxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}quinoline-3-carboxamide
• IUPAC Traditional name: 7-chloro-4-hydroxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}quinoline-3-carboxamide
• Synonyms: 7-chloro-4-hydroxy-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0875845
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.098693
• LogD (pH = 7.4): 0.53887683
• Log P: 1.3083459
• Molar Refractivity: 109.7558 cm^3
• Polarizability: 38.584473 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.9
• LOG S: -4.39
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3