N-[5-({[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide

• ChemBase ID: 746345
• Molecular Formular: C18H24FN5O2
• Molecular Mass: 361.4138632
• Monoisotopic Mass: 361.19140325
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1ccc(c(c1)NC(=O)C)F
• InChI: InChI=1S/C18H24FN5O2/c1-5-15-11(2)23-24(12(15)3)9-8-20-18(26)22-14-6-7-16(19)17(10-14)21-13(4)25/h6-7,10H,5,8-9H2,1-4H3,(H,21,25)(H2,20,22,26)
• InChIKey: JYKGIRHLLWCETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• IUPAC Traditional name: N-[5-({[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• Synonyms: N-{5-[({[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]-2-fluorophenyl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.32
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3
• Log P: 2.91

JChem

• Molar Refractivity: 111.9496 cm^3
• Polarizability: 36.317074 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.919535
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9974681
• LogD (pH = 7.4): 1.9999571
• Log P: 2.0000014