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

• ChemBase ID: 433719
• Molecular Formular: C26H30N6O2
• Molecular Mass: 458.5554
• Monoisotopic Mass: 458.24302423
• SMILES: n1(c2c(C(=O)N(Cc3cn(nc3)C)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C)C
• InChI: InChI=1S/C26H30N6O2/c1-17(2)25(33)29-21-11-22(26(34)30(4)14-20-13-27-31(5)15-20)24-23(12-21)28-18(3)32(24)16-19-9-7-6-8-10-19/h6-13,15,17H,14,16H2,1-5H3,(H,29,33)
• InChIKey: QXZGCJMRWITSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-N,2-dimethyl-6-(2-methylpropanamido)-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-benzyl-5-(isobutyrylamino)-N,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0477018
• LogD (pH = 7.4): 3.2587101
• Log P: 3.262276
• Molar Refractivity: 145.3707 cm^3
• Polarizability: 51.005337 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.19
• LOG S: -7.37
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6