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

• ChemBase ID: 579210
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(nc(cc1C)C)CCNC(=O)COCc1nc2c([nH]1)cc(cc2)C
• Canonical SMILES: O=C(NCCn1nc(cc1C)C)COCc1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H23N5O2/c1-12-4-5-15-16(8-12)21-17(20-15)10-25-11-18(24)19-6-7-23-14(3)9-13(2)22-23/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: FCWSKTOSSFSCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.39962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.063262
• LogD (pH = 7.4): 1.1754173
• Log P: 1.1770978
• Molar Refractivity: 106.4409 cm^3
• Polarizability: 37.436188 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: 2.3
• LOG S: -3.65
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7