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

• ChemBase ID: 856520
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1(C(C(=O)NCc2c(cc3c(c2)CCC3)OC)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cc2CCCc2cc1OC
• InChI: InChI=1S/C18H23N3O2/c1-3-16(21-9-5-8-20-21)18(22)19-12-15-10-13-6-4-7-14(13)11-17(15)23-2/h5,8-11,16H,3-4,6-7,12H2,1-2H3,(H,19,22)
• InChIKey: OKFJOZNTHLSKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.961492
• LogD (pH = 7.4): 2.9615953
• Log P: 2.9615967
• Molar Refractivity: 100.7398 cm^3
• Polarizability: 34.29921 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.91
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6