N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-[(3-propylmorpholin-4-yl)methyl]benzamide

• ChemBase ID: 542823
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(NC(=O)c2ccc(CN3C(COCC3)CCC)cc2)c(cnn1C)C
• Canonical SMILES: CCCC1COCCN1Cc1ccc(cc1)C(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C20H28N4O2/c1-4-5-18-14-26-11-10-24(18)13-16-6-8-17(9-7-16)20(25)22-19-15(2)12-21-23(19)3/h6-9,12,18H,4-5,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: DDMZVYAXHLWBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-[(3-propylmorpholin-4-yl)methyl]benzamide
• IUPAC Traditional name: N-(2,4-dimethylpyrazol-3-yl)-4-[(3-propylmorpholin-4-yl)methyl]benzamide
• Synonyms: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-[(3-propylmorpholin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2846715
• LogD (pH = 7.4): 2.8893595
• Log P: 3.2022655
• Molar Refractivity: 115.9504 cm^3
• Polarizability: 39.488678 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.6
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6