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

• ChemBase ID: 750410
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)N(Cc1n[nH]c(c1)C1CC1)C)F
• InChI: InChI=1S/C18H22FN5O2/c1-3-17(25)20-12-6-7-14(19)16(8-12)21-18(26)24(2)10-13-9-15(23-22-13)11-4-5-11/h6-9,11H,3-5,10H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: XESFOBWGDHBVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.298936
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1390488
• LogD (pH = 7.4): 2.139117
• Log P: 2.1391706
• Molar Refractivity: 99.2183 cm^3
• Polarizability: 35.75173 Å^3
• Polar Surface Area: 90.12 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: 2.13
• LOG S: -3.64
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6