N-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 313382
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1([nH]nc(c1)CNC(=O)COc1ccc(NC(=O)CC)cc1)C1CC1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H22N4O3/c1-2-17(23)20-13-5-7-15(8-6-13)25-11-18(24)19-10-14-9-16(22-21-14)12-3-4-12/h5-9,12H,2-4,10-11H2,1H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: MBMZYFIRDUBMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[4-(2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.756985
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3818748
• LogD (pH = 7.4): 1.3819939
• Log P: 1.3819971
• Molar Refractivity: 94.9355 cm^3
• Polarizability: 35.599804 Å^3
• Polar Surface Area: 96.11 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: 1.22
• LOG S: -2.74
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 8