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

• ChemBase ID: 633633
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1c(cc([nH]1)CN(C(=O)COc1ccc(NC(=O)CC)cc1)C)C(C)(C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-6-18(25)21-14-7-9-16(10-8-14)27-13-19(26)24(5)12-15-11-17(23-22-15)20(2,3)4/h7-11H,6,12-13H2,1-5H3,(H,21,25)(H,22,23)
• InChIKey: WTEHJNUGUUSASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.252169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7512162
• LogD (pH = 7.4): 2.7517712
• Log P: 2.7517784
• Molar Refractivity: 106.1827 cm^3
• Polarizability: 39.99375 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.93
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8