2-methyl-N-(4-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}phenyl)furan-3-carboxamide

• ChemBase ID: 496132
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC(Cc3[nH]nc(c3)C)C)cc2)c(occ1)C
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)NC(=O)c1ccoc1C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-12(10-17-11-13(2)23-24-17)21-19(25)15-4-6-16(7-5-15)22-20(26)18-8-9-27-14(18)3/h4-9,11-12H,10H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: QFGOUAMZLHRBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(4-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}phenyl)furan-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-(4-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]carbamoyl}phenyl)furan-3-carboxamide
• Synonyms: 2-methyl-N-[4-({[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)phenyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.218615
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0344915
• LogD (pH = 7.4): 2.035794
• Log P: 2.035817
• Molar Refractivity: 105.2829 cm^3
• Polarizability: 38.113316 Å^3
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.54
• LOG S: -3.19
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 6