methyl 3-(2-chlorobenzamido)-5-({[3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}methyl)benzoate

• ChemBase ID: 563596
• Molecular Formular: C23H23ClN4O4
• Molecular Mass: 454.90612
• Monoisotopic Mass: 454.14078292
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2c(Cl)cccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2[nH]nc(c2)C(C)C)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H23ClN4O4/c1-13(2)19-11-20(28-27-19)22(30)25-12-14-8-15(23(31)32-3)10-16(9-14)26-21(29)17-6-4-5-7-18(17)24/h4-11,13H,12H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)
• InChIKey: JDXHYKYOOFOCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorobenzamido)-5-({[3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-(2-chlorobenzamido)-5-{[(5-isopropyl-2H-pyrazol-3-yl)formamido]methyl}benzoate
• Synonyms: methyl 3-[(2-chlorobenzoyl)amino]-5-({[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.745097
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.0703907
• LogD (pH = 7.4): 4.0686083
• Log P: 4.070519
• Molar Refractivity: 124.3671 cm^3
• Polarizability: 45.818085 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.22
• LOG S: -7.22
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6