N-{1-[4-({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}carbamoyl)phenyl]-1H-pyrazol-4-yl}furan-3-carboxamide

• ChemBase ID: 554120
• Molecular Formular: C25H19ClN6O3
• Molecular Mass: 486.90976
• Monoisotopic Mass: 486.12071618
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1
• InChI: InChI=1S/C25H19ClN6O3/c26-20-5-1-16(2-6-20)23-19(12-28-31-23)11-27-24(33)17-3-7-22(8-4-17)32-14-21(13-29-32)30-25(34)18-9-10-35-15-18/h1-10,12-15H,11H2,(H,27,33)(H,28,31)(H,30,34)
• InChIKey: XDHSRNMBCJLPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}carbamoyl)phenyl]-1H-pyrazol-4-yl}furan-3-carboxamide
• IUPAC Traditional name: N-{1-[4-({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}carbamoyl)phenyl]pyrazol-4-yl}furan-3-carboxamide
• Synonyms: N-(1-{4-[({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)carbonyl]phenyl}-1H-pyrazol-4-yl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.440047
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.031166
• LogD (pH = 7.4): 4.0312834
• Log P: 4.0312886
• Molar Refractivity: 134.3107 cm^3
• Polarizability: 50.774296 Å^3
• Polar Surface Area: 117.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.88
• LOG S: -7.37
• Polar Surface Area: 117.84 Å^2
• Rotatable Bonds: 7