N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide

• ChemBase ID: 825198
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(c(n(nc1)CC)C)CN(C(=O)C(Nc1cc(OC)ccc1)CC)C
• Canonical SMILES: CCC(C(=O)N(Cc1cnn(c1C)CC)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H28N4O2/c1-6-18(21-16-9-8-10-17(11-16)25-5)19(24)22(4)13-15-12-20-23(7-2)14(15)3/h8-12,18,21H,6-7,13H2,1-5H3
• InChIKey: RVFOHEMQRFUCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide
• IUPAC Traditional name: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide
• Synonyms: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.663745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2063417
• LogD (pH = 7.4): 2.2067297
• Log P: 2.2067347
• Molar Refractivity: 112.8474 cm^3
• Polarizability: 38.008163 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.82
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8