N-[1-({[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-2-fluorobenzamide

• ChemBase ID: 570561
• Molecular Formular: C22H20ClFN6O2
• Molecular Mass: 454.8846032
• Monoisotopic Mass: 454.13202981
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(C(=O)Cn1ncc(c1)NC(=O)c1c(F)cccc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(C(=O)Cn1ncc(c1)NC(=O)c1ccccc1F)C
• InChI: InChI=1S/C22H20ClFN6O2/c1-29(9-8-20-27-18-7-6-14(23)10-19(18)28-20)21(31)13-30-12-15(11-25-30)26-22(32)16-4-2-3-5-17(16)24/h2-7,10-12H,8-9,13H2,1H3,(H,26,32)(H,27,28)
• InChIKey: JIRFNPILSHHCIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-2-fluorobenzamide
• IUPAC Traditional name: N-[1-({[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)carbamoyl}methyl)pyrazol-4-yl]-2-fluorobenzamide
• Synonyms: N-(1-{2-[[2-(5-chloro-1H-benzimidazol-2-yl)ethyl](methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 130.7658 cm^3
• Polarizability: 45.638557 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.685272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5269322
• LogD (pH = 7.4): 2.6766968
• Log P: 2.6790407

供应商提供(Chembridge)

• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.55
• LOG S: -6.04