N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase ID: 411327
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)COCc1nc2c([nH]1)cc(cc2)C
• Canonical SMILES: CCC(n1nccc1NC(=O)COCc1nc2c([nH]1)cc(cc2)C)C
• InChI: InChI=1S/C18H23N5O2/c1-4-13(3)23-17(7-8-19-23)22-18(24)11-25-10-16-20-14-6-5-12(2)9-15(14)21-16/h5-9,13H,4,10-11H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: HAWSFAUDNCBHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC Traditional name: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-[2-(sec-butyl)pyrazol-3-yl]acetamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.385545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3362825
• LogD (pH = 7.4): 2.4455652
• Log P: 2.4472103
• Molar Refractivity: 107.1138 cm^3
• Polarizability: 37.505165 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -3.88
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7