(3S)-4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine

• ChemBase ID: 600286
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H25N3O/c1-4-16-12-22-8-7-21(16)11-15-10-19-20-18(15)17-9-13(2)5-6-14(17)3/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3,(H,19,20)/t16-/m0/s1
• InChIKey: FTPXJKZNAJPRML-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine
• IUPAC Traditional name: (3S)-4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine
• Synonyms: (3S)-4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.486508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1288888
• LogD (pH = 7.4): 3.7108557
• Log P: 3.999342
• Molar Refractivity: 91.152 cm^3
• Polarizability: 36.03258 Å^3
• Polar Surface Area: 41.15 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -3.05
• Polar Surface Area: 41.15 Å^2