7-cyclobutaneamido-N-[(2-fluorophenyl)methyl]-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 859102
• Molecular Formular: C26H24FN5O2
• Molecular Mass: 457.4994632
• Monoisotopic Mass: 457.19140325
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)NCc1c(F)cccc1)c2)c1ccncc1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1)NCc1ccccc1F
• InChI: InChI=1S/C26H24FN5O2/c1-32-23-21(30-24(32)16-9-11-28-12-10-16)13-19(14-22(23)31-26(34)17-6-4-7-17)25(33)29-15-18-5-2-3-8-20(18)27/h2-3,5,8-14,17H,4,6-7,15H2,1H3,(H,29,33)(H,31,34)
• InChIKey: NVCZCKHHIAPTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclobutaneamido-N-[(2-fluorophenyl)methyl]-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-cyclobutaneamido-N-[(2-fluorophenyl)methyl]-1-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-[(cyclobutylcarbonyl)amino]-N-(2-fluorobenzyl)-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.241905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6516042
• LogD (pH = 7.4): 3.6932886
• Log P: 3.6938446
• Molar Refractivity: 138.4772 cm^3
• Polarizability: 49.367645 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.19
• LOG S: -6.92
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6