methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}benzoate

• ChemBase ID: 629235
• Molecular Formular: C25H25ClN4O4
• Molecular Mass: 480.9434
• Monoisotopic Mass: 480.15643298
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)C2(CC2)c2ccc(cc2)Cl)c1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1cc(nn1C)C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H25ClN4O4/c1-15-10-21(30(2)29-15)22(31)27-14-16-11-17(23(32)34-3)13-20(12-16)28-24(33)25(8-9-25)18-4-6-19(26)7-5-18/h4-7,10-13H,8-9,14H2,1-3H3,(H,27,31)(H,28,33)
• InChIKey: WBFJSMWKIUIVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(2,5-dimethylpyrazol-3-yl)formamido]methyl}benzoate
• Synonyms: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-({[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.565989
• LogD (pH = 7.4): 3.5661108
• Log P: 3.5661132
• Molar Refractivity: 141.7064 cm^3
• Polarizability: 48.691475 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: 3.77
• LOG S: -8.3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7