3-[(diethylamino)methyl]-N-(1H-indazol-6-yl)benzamide

• ChemBase ID: 758678
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: C(=O)(Nc1cc2[nH]ncc2cc1)c1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1ccc2c(c1)[nH]nc2)CC
• InChI: InChI=1S/C19H22N4O/c1-3-23(4-2)13-14-6-5-7-15(10-14)19(24)21-17-9-8-16-12-20-22-18(16)11-17/h5-12H,3-4,13H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: OSDCEQINTBYKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(diethylamino)methyl]-N-(1H-indazol-6-yl)benzamide
• IUPAC Traditional name: 3-[(diethylamino)methyl]-N-(1H-indazol-6-yl)benzamide
• Synonyms: 3-[(diethylamino)methyl]-N-1H-indazol-6-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.959048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.04222713
• LogD (pH = 7.4): 1.6341673
• Log P: 3.0432053
• Molar Refractivity: 99.6465 cm^3
• Polarizability: 38.014244 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.61
• LOG S: -4.63
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6