ethyl 2-(4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate

• ChemBase ID: 412394
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C23H27N3O4/c1-3-30-22(27)12-20-15-29-9-8-26(20)14-19-13-24-25-23(19)18-5-4-17-11-21(28-2)7-6-16(17)10-18/h4-7,10-11,13,20H,3,8-9,12,14-15H2,1-2H3,(H,24,25)
• InChIKey: CAUIDQTUXAORGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate
• Synonyms: ethyl (4-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-3-morpholinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9308908
• LogD (pH = 7.4): 3.0659125
• Log P: 3.1426725
• Molar Refractivity: 115.0121 cm^3
• Polarizability: 46.944393 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.67
• LOG S: -2.91
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5