2-(1H-pyrazol-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide

• ChemBase ID: 763637
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(c(n2nccc2)cccc1)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NCCNc1cccnc1
• InChI: InChI=1S/C17H17N5O/c23-17(20-11-10-19-14-5-3-8-18-13-14)15-6-1-2-7-16(15)22-12-4-9-21-22/h1-9,12-13,19H,10-11H2,(H,20,23)
• InChIKey: NTTXTRBLKCMKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• Synonyms: 2-(1H-pyrazol-1-yl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9136898
• LogD (pH = 7.4): 1.184825
• Log P: 1.1902072
• Molar Refractivity: 90.5207 cm^3
• Polarizability: 33.760803 Å^3
• Polar Surface Area: 71.84 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: 0.59
• LOG S: -1.95
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6