N-[4-({methyl[3-(1H-pyrazol-1-yl)propyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 529253
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1n(ccc1)CCCN(C(=O)COc1ccc(NC(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(CCCn1cccn1)C
• InChI: InChI=1S/C18H24N4O3/c1-3-17(23)20-15-6-8-16(9-7-15)25-14-18(24)21(2)11-5-13-22-12-4-10-19-22/h4,6-10,12H,3,5,11,13-14H2,1-2H3,(H,20,23)
• InChIKey: KWZCYIPWQILVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({methyl[3-(1H-pyrazol-1-yl)propyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-({methyl[3-(pyrazol-1-yl)propyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[4-(2-{methyl[3-(1H-pyrazol-1-yl)propyl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1616181
• LogD (pH = 7.4): 1.1617526
• Log P: 1.1617543
• Molar Refractivity: 107.5691 cm^3
• Polarizability: 36.401047 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.23
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9