N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-ethoxyethyl)-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 556118
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1c(nn(c1)C)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C19H25N5O3/c1-5-27-9-8-24-17-7-6-14(10-16(17)20-19(24)26)18(25)22(3)11-15-12-23(4)21-13(15)2/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,20,26)
• InChIKey: MSEXRLXIYCLTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-ethoxyethyl)-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-ethoxyethyl)-N-methyl-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-ethoxyethyl)-N-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.74454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0812314
• LogD (pH = 7.4): 1.0819262
• Log P: 1.081937
• Molar Refractivity: 115.8821 cm^3
• Polarizability: 38.294327 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -2.63
• Polar Surface Area: 85.15 Å^2
• Rotatable Bonds: 7