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

• ChemBase ID: 624776
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(c(n(nc1)C)C)CNC(=O)Nc1cc(NC(=O)CC(C)C)ccc1C
• Canonical SMILES: CC(CC(=O)Nc1ccc(c(c1)NC(=O)NCc1cnn(c1C)C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-12(2)8-18(25)22-16-7-6-13(3)17(9-16)23-19(26)20-10-15-11-21-24(5)14(15)4/h6-7,9,11-12H,8,10H2,1-5H3,(H,22,25)(H2,20,23,26)
• InChIKey: AAJZVZMISYESMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 116.8408 cm^3
• Polarizability: 38.4423 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.362127
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.635997
• LogD (pH = 7.4): 2.636233
• Log P: 2.6362367

供应商提供(Chembridge)

• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3
• Log P: 2.58
• LOG S: -4.01