N-[1-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase ID: 431598
• Molecular Formular: C24H23FN6O3
• Molecular Mass: 462.4762232
• Monoisotopic Mass: 462.18156685
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)Cn1ncc(c1)NC(=O)CCC(=O)c1ccccc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C24H23FN6O3/c1-30(14-22-28-19-8-7-17(25)11-20(19)29-22)24(34)15-31-13-18(12-26-31)27-23(33)10-9-21(32)16-5-3-2-4-6-16/h2-8,11-13H,9-10,14-15H2,1H3,(H,27,33)(H,28,29)
• InChIKey: NVCRYHWYTNQJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• IUPAC Traditional name: N-[1-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)carbamoyl}methyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• Synonyms: N-(1-{2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4131088
• LogD (pH = 7.4): 1.5605315
• Log P: 1.5629106
• Molar Refractivity: 135.3015 cm^3
• Polarizability: 47.51057 Å^3
• Polar Surface Area: 112.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.13
• LOG S: -5.47
• Polar Surface Area: 112.98 Å^2
• Rotatable Bonds: 9