N-[3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-4-fluorophenyl]propanamide

• ChemBase ID: 352421
• Molecular Formular: C16H20FN5O2
• Molecular Mass: 333.3607032
• Monoisotopic Mass: 333.16010313
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1cc(NC(=O)CC)ccc1F
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NCc1c(C)n[nH]c1C)F
• InChI: InChI=1S/C16H20FN5O2/c1-4-15(23)19-11-5-6-13(17)14(7-11)20-16(24)18-8-12-9(2)21-22-10(12)3/h5-7H,4,8H2,1-3H3,(H,19,23)(H,21,22)(H2,18,20,24)
• InChIKey: SSAHLIKZGSBHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-4-fluorophenyl]propanamide
• IUPAC Traditional name: N-[3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-4-fluorophenyl]propanamide
• Synonyms: N-{3-[({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-4-fluorophenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.391644
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.538797
• LogD (pH = 7.4): 1.5415457
• Log P: 1.5416235
• Molar Refractivity: 92.2419 cm^3
• Polarizability: 32.730854 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.15
• LOG S: -3.47
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 5