2-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase ID: 537440
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: C(=O)(Nc1cc(CC(=O)NC)ccc1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)CC(=O)NC)CCn1cccn1
• InChI: InChI=1S/C17H23N5O2/c1-3-21(10-11-22-9-5-8-19-22)17(24)20-15-7-4-6-14(12-15)13-16(23)18-2/h4-9,12H,3,10-11,13H2,1-2H3,(H,18,23)(H,20,24)
• InChIKey: NIDVKIMEIAVZRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC Traditional name: 2-[3-({ethyl[2-(pyrazol-1-yl)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: 2-{3-[({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]phenyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.342899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96550083
• LogD (pH = 7.4): 0.96563125
• Log P: 0.9656334
• Molar Refractivity: 105.1586 cm^3
• Polarizability: 35.011368 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.09
• LOG S: -2.99
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7