{4-[3-(1H-pyrazol-1-yl)benzoyl]morpholin-2-yl}methanamine

• ChemBase ID: 397361
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H18N4O2/c16-10-14-11-18(7-8-21-14)15(20)12-3-1-4-13(9-12)19-6-2-5-17-19/h1-6,9,14H,7-8,10-11,16H2
• InChIKey: XDDPMUKQLBGXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(1H-pyrazol-1-yl)benzoyl]morpholin-2-yl}methanamine
• IUPAC Traditional name: {4-[3-(pyrazol-1-yl)benzoyl]morpholin-2-yl}methanamine
• Synonyms: ({4-[3-(1H-pyrazol-1-yl)benzoyl]morpholin-2-yl}methyl)amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.9
• LOG S: -1.83
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -2.5149605
• LogD (pH = 7.4): -1.2340082
• Log P: 0.40133956
• Molar Refractivity: 79.986 cm^3
• Polarizability: 30.935167 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1