methyl 4-[({4-[4-(oxane-4-amido)-1H-pyrazol-1-yl]phenyl}formamido)methyl]benzoate

• ChemBase ID: 515284
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)NCc2ccc(C(=O)OC)cc2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C25H26N4O5/c1-33-25(32)20-4-2-17(3-5-20)14-26-23(30)18-6-8-22(9-7-18)29-16-21(15-27-29)28-24(31)19-10-12-34-13-11-19/h2-9,15-16,19H,10-14H2,1H3,(H,26,30)(H,28,31)
• InChIKey: NQIKPVAYSFHAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[({4-[4-(oxane-4-amido)-1H-pyrazol-1-yl]phenyl}formamido)methyl]benzoate
• IUPAC Traditional name: methyl 4-[({4-[4-(oxane-4-amido)pyrazol-1-yl]phenyl}formamido)methyl]benzoate
• Synonyms: methyl 4-{[(4-{4-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]-1H-pyrazol-1-yl}benzoyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5200377
• LogD (pH = 7.4): 2.520026
• Log P: 2.520047
• Molar Refractivity: 128.6464 cm^3
• Polarizability: 48.3206 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.16
• LOG S: -6.67
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 7