N-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 561656
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C19H21ClN4O/c1-12-8-17(22-25-12)18-16(19(20)24(3)21-18)11-23(2)15-9-13-6-4-5-7-14(13)10-15/h4-8,15H,9-11H2,1-3H3
• InChIKey: YHXKACIEMXYXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine
• Synonyms: N-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-methylindan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9238801
• LogD (pH = 7.4): 2.6828897
• Log P: 3.7573807
• Molar Refractivity: 111.6413 cm^3
• Polarizability: 38.955444 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -3.54
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4