2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

• ChemBase ID: 566567
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O2/c1-11-16(12(2)21-20-11)9-18(22)19-10-15-7-13-5-4-6-14(13)8-17(15)23-3/h7-8H,4-6,9-10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: YKWNCZJUBMDUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.897957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2342517
• LogD (pH = 7.4): 2.2372916
• Log P: 2.2373304
• Molar Refractivity: 91.4701 cm^3
• Polarizability: 34.13933 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -3.55
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5