N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 332852
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1c([nH]c2c1cc(cc2)OC)CNC(=O)CN1N=C(CC1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CNC(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C15H19N5O2/c1-10-5-6-20(19-10)9-15(21)16-8-14-17-12-4-3-11(22-2)7-13(12)18-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: BWKKGFNSOZVKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• Synonyms: N-[(5-methoxy-1H-benzimidazol-2-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.784357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.543769
• LogD (pH = 7.4): -0.2578357
• Log P: -0.25247923
• Molar Refractivity: 81.6024 cm^3
• Polarizability: 32.680737 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.48
• LOG S: -2.3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5