N-[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase ID: 627011
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)Nc1cc(NC(=O)COC)ccc1)C)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-17(14(2)23-22-13)9-6-10-24(3)19(26)21-16-8-5-7-15(11-16)20-18(25)12-27-4/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: LKQBCVBMGUBSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)carbamoyl}amino)phenyl]-2-methoxyacetamide
• Synonyms: N-[3-({[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]carbonyl}amino)phenyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62532
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4777251
• LogD (pH = 7.4): 1.481124
• Log P: 1.48117
• Molar Refractivity: 108.1047 cm^3
• Polarizability: 39.231464 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.88
• LOG S: -3.53
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 8