2-(2-methoxyethyl)-4-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)morpholine

• ChemBase ID: 514595
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: n1(ncc(c1)CN1CC(OCC1)CCOC)c1ccc(cc1)C(C)C
• Canonical SMILES: COCCC1OCCN(C1)Cc1cnn(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-16(2)18-4-6-19(7-5-18)23-14-17(12-21-23)13-22-9-11-25-20(15-22)8-10-24-3/h4-7,12,14,16,20H,8-11,13,15H2,1-3H3
• InChIKey: YYHSYMHOIOKTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-4-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)morpholine
• IUPAC Traditional name: 4-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}-2-(2-methoxyethyl)morpholine
• Synonyms: 4-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}-2-(2-methoxyethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0326052
• LogD (pH = 7.4): 3.044806
• Log P: 3.0997212
• Molar Refractivity: 101.8068 cm^3
• Polarizability: 39.770035 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -2.86
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7