N-(1H-indazol-4-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase ID: 708765
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c12c(NC(=O)c3ccc(CN4CC(=O)NCC4)cc3)cccc1[nH]nc2
• Canonical SMILES: O=C1NCCN(C1)Cc1ccc(cc1)C(=O)Nc1cccc2c1cn[nH]2
• InChI: InChI=1S/C19H19N5O2/c25-18-12-24(9-8-20-18)11-13-4-6-14(7-5-13)19(26)22-16-2-1-3-17-15(16)10-21-23-17/h1-7,10H,8-9,11-12H2,(H,20,25)(H,21,23)(H,22,26)
• InChIKey: YQKIBEMJFQUHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-4-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(1H-indazol-4-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• Synonyms: N-1H-indazol-4-yl-4-[(3-oxopiperazin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.052087
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.46458355
• LogD (pH = 7.4): 1.0373131
• Log P: 1.0527811
• Molar Refractivity: 100.9838 cm^3
• Polarizability: 38.45671 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.11
• LOG S: -3.55
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4