2-benzyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 343011
• Molecular Formular: C25H28N6O2
• Molecular Mass: 444.52882
• Monoisotopic Mass: 444.22737417
• SMILES: c1(nc2c(c(C(=O)NCc3cn(nc3)CC)cc(c2)NC(=O)CC)n1C)Cc1ccccc1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1cnn(c1)CC)C)Cc1ccccc1
• InChI: InChI=1S/C25H28N6O2/c1-4-23(32)28-19-12-20(25(33)26-14-18-15-27-31(5-2)16-18)24-21(13-19)29-22(30(24)3)11-17-9-7-6-8-10-17/h6-10,12-13,15-16H,4-5,11,14H2,1-3H3,(H,26,33)(H,28,32)
• InChIKey: MKASGZPRSVEOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3-methyl-6-propanamido-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-5-(propionylamino)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.854747
• LogD (pH = 7.4): 2.9607382
• Log P: 2.9622884
• Molar Refractivity: 140.7574 cm^3
• Polarizability: 49.16089 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.48
• LOG S: -6.94
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 6