methyl 3-[2-(1H-pyrazol-1-yl)acetamido]-5-({[4-(trifluoromethyl)phenyl]formamido}methyl)benzoate

• ChemBase ID: 695287
• Molecular Formular: C22H19F3N4O4
• Molecular Mass: 460.4058696
• Monoisotopic Mass: 460.13583977
• SMILES: C(c1ccc(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)Cn3nccc3)c2)cc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)C(F)(F)F)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C22H19F3N4O4/c1-33-21(32)16-9-14(10-18(11-16)28-19(30)13-29-8-2-7-27-29)12-26-20(31)15-3-5-17(6-4-15)22(23,24)25/h2-11H,12-13H2,1H3,(H,26,31)(H,28,30)
• InChIKey: BAVXJHCFBYAAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(1H-pyrazol-1-yl)acetamido]-5-({[4-(trifluoromethyl)phenyl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-[2-(pyrazol-1-yl)acetamido]-5-({[4-(trifluoromethyl)phenyl]formamido}methyl)benzoate
• Synonyms: methyl 3-[(1H-pyrazol-1-ylacetyl)amino]-5-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.837467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9933937
• LogD (pH = 7.4): 2.993503
• Log P: 2.993506
• Molar Refractivity: 125.91 cm^3
• Polarizability: 41.498543 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.56
• LOG S: -7.13
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7