N-[1-(4-{[(5-ethylpyridin-2-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide

• ChemBase ID: 328992
• Molecular Formular: C27H27N5O2
• Molecular Mass: 453.53558
• Monoisotopic Mass: 453.21647513
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCc2ncc(cc2)CC)cc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H27N5O2/c1-4-20-6-9-22(28-14-20)15-29-26(33)21-7-10-24(11-8-21)32-17-23(16-30-32)31-27(34)25-12-5-18(2)13-19(25)3/h5-14,16-17H,4,15H2,1-3H3,(H,29,33)(H,31,34)
• InChIKey: QKJUSJBQSOJZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-{[(5-ethylpyridin-2-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide
• IUPAC Traditional name: N-[1-(4-{[(5-ethylpyridin-2-yl)methyl]carbamoyl}phenyl)pyrazol-4-yl]-2,4-dimethylbenzamide
• Synonyms: N-{1-[4-({[(5-ethyl-2-pyridinyl)methyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-2,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.566275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.748771
• LogD (pH = 7.4): 4.797707
• Log P: 4.798371
• Molar Refractivity: 135.5864 cm^3
• Polarizability: 50.51952 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.24
• LOG S: -8.12
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6