N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-2-yl)acetamide

• ChemBase ID: 373787
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1(ncc(c1)CNC(=O)CC1OCCNC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1CNCCO1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c22-17(8-16-11-18-6-7-23-16)19-9-15-10-20-21(13-15)12-14-4-2-1-3-5-14/h1-5,10,13,16,18H,6-9,11-12H2,(H,19,22)
• InChIKey: OAGIWSVLRWRPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-2-yl)acetamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2-(morpholin-2-yl)acetamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-morpholin-2-ylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.12
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: -0.8

JChem

• Molar Refractivity: 99.0696 cm^3
• Polarizability: 34.07775 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.403416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1098444
• LogD (pH = 7.4): -0.4209494
• Log P: 0.65692395