N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(morpholin-3-yl)acetamide

• ChemBase ID: 561563
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)CC1NCCOC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)CC1NCCOC1
• InChI: InChI=1S/C17H22N4O3/c1-23-15-4-2-12(3-5-15)17-13(10-20-21-17)9-19-16(22)8-14-11-24-7-6-18-14/h2-5,10,14,18H,6-9,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: HXCBSNZWODSVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(morpholin-3-yl)acetamide
• IUPAC Traditional name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(morpholin-3-yl)acetamide
• Synonyms: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.465684
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6048849
• LogD (pH = 7.4): 0.11181047
• Log P: 0.6841792
• Molar Refractivity: 90.4684 cm^3
• Polarizability: 36.182465 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.54
• LOG S: -2.46
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 6