N-[2-(morpholin-4-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 476895
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCN2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCCN1CCOCC1
• InChI: InChI=1S/C16H20N4O2/c21-16(17-7-8-20-9-11-22-12-10-20)14-3-1-13(2-4-14)15-5-6-18-19-15/h1-6H,7-12H2,(H,17,21)(H,18,19)
• InChIKey: FPGRTEBJIVJAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-(2-morpholin-4-ylethyl)-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.372812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5579176
• LogD (pH = 7.4): 1.1676077
• Log P: 1.184966
• Molar Refractivity: 85.5783 cm^3
• Polarizability: 33.45373 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -0.03
• LOG S: -2.67