methyl 3-{[3-(3-methyl-1H-pyrazol-1-yl)propanamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase ID: 343420
• Molecular Formular: C24H23F3N4O4
• Molecular Mass: 488.4590296
• Monoisotopic Mass: 488.1671399
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)CCn2nc(cc2)C)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCn2ccc(n2)C)cc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H23F3N4O4/c1-15-6-8-31(30-15)9-7-21(32)28-14-16-10-18(23(34)35-2)13-20(11-16)29-22(33)17-4-3-5-19(12-17)24(25,26)27/h3-6,8,10-13H,7,9,14H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: QKKYHCTVIBYUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-(3-methyl-1H-pyrazol-1-yl)propanamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC Traditional name: methyl 3-{[3-(3-methylpyrazol-1-yl)propanamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• Synonyms: methyl 3-({[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}methyl)-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.360814
• LogD (pH = 7.4): 3.3618703
• Log P: 3.361889
• Molar Refractivity: 135.2009 cm^3
• Polarizability: 45.238842 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.57
• LOG S: -7.37
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8