N'-(3-chloro-4-fluorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]propanediamide

• ChemBase ID: 752433
• Molecular Formular: C16H16ClFN4O2
• Molecular Mass: 350.7752432
• Monoisotopic Mass: 350.09458167
• SMILES: c1([nH]nc(c1)CNC(=O)CC(=O)Nc1cc(c(cc1)F)Cl)C1CC1
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)F)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H16ClFN4O2/c17-12-5-10(3-4-13(12)18)20-16(24)7-15(23)19-8-11-6-14(22-21-11)9-1-2-9/h3-6,9H,1-2,7-8H2,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: FCTFLZIVSUFPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-fluorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]propanediamide
• IUPAC Traditional name: N'-(3-chloro-4-fluorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]propanediamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-N'-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.226243
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.000002
• LogD (pH = 7.4): 2.000117
• Log P: 2.0001245
• Molar Refractivity: 89.1261 cm^3
• Polarizability: 32.91214 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.11
• LOG S: -3.56
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6