N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 499347
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: n1(nc(cc1C)C)c1cc(CNC2Cc3c(OC2)cccc3)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O/c1-15-10-16(2)24(23-15)20-8-5-6-17(11-20)13-22-19-12-18-7-3-4-9-21(18)25-14-19/h3-11,19,22H,12-14H2,1-2H3
• InChIKey: DCSPIPMWBUPBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-chromen-3-yl[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5357577
• LogD (pH = 7.4): 1.7154282
• Log P: 3.6920497
• Molar Refractivity: 100.9409 cm^3
• Polarizability: 39.32342 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.06
• LOG S: -5.11
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4