N-(2-chlorophenyl)-3-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}propanamide

• ChemBase ID: 607721
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: c1([nH]nc(c1)CN(CCC(=O)Nc1c(Cl)cccc1)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O/c1-22(11-13-10-16(21-20-13)12-6-7-12)9-8-17(23)19-15-5-3-2-4-14(15)18/h2-5,10,12H,6-9,11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: BISZKDDFNTXHQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}propanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}propanamide
• Synonyms: N-(2-chlorophenyl)-3-[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.673715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8185672
• LogD (pH = 7.4): 2.3944867
• Log P: 2.6769717
• Molar Refractivity: 93.9751 cm^3
• Polarizability: 35.258286 Å^3
• Polar Surface Area: 61.02 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: 2.28
• LOG S: -3.58
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7