methyl 3-cyclobutaneamido-5-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]formamido}methyl)benzoate

• ChemBase ID: 501903
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)C3CCC3)c2)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)n2nc(cc2C)C)cc(c1)NC(=O)C1CCC1
• InChI: InChI=1S/C26H28N4O4/c1-16-10-17(2)30(29-16)23-9-5-8-20(14-23)24(31)27-15-18-11-21(26(33)34-3)13-22(12-18)28-25(32)19-6-4-7-19/h5,8-14,19H,4,6-7,15H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: QOMCORNZWLNFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclobutaneamido-5-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-cyclobutaneamido-5-({[3-(3,5-dimethylpyrazol-1-yl)phenyl]formamido}methyl)benzoate
• Synonyms: methyl 3-[(cyclobutylcarbonyl)amino]-5-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.538209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6530237
• LogD (pH = 7.4): 3.6543207
• Log P: 3.6543374
• Molar Refractivity: 131.6371 cm^3
• Polarizability: 49.29308 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.26
• LOG S: -8.07
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7