4-{[methyl(oxolan-2-ylmethyl)amino]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 609578
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(cn(nc1)C)NC(=O)c1ccc(CN(CC2OCCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)Nc1cnn(c1)C)CC1CCCO1
• InChI: InChI=1S/C18H24N4O2/c1-21(13-17-4-3-9-24-17)11-14-5-7-15(8-6-14)18(23)20-16-10-19-22(2)12-16/h5-8,10,12,17H,3-4,9,11,13H2,1-2H3,(H,20,23)
• InChIKey: OCRMOJHPZZQYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[methyl(oxolan-2-ylmethyl)amino]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 4-{[methyl(oxolan-2-ylmethyl)amino]methyl}-N-(1-methylpyrazol-4-yl)benzamide
• Synonyms: N-(1-methyl-1H-pyrazol-4-yl)-4-{[methyl(tetrahydrofuran-2-ylmethyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8548337
• LogD (pH = 7.4): 0.91750854
• Log P: 1.8529764
• Molar Refractivity: 107.2923 cm^3
• Polarizability: 35.88344 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: 1.69
• LOG S: -3.04
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6