5-{[benzyl(methyl)amino]methyl}-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 684133
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)Cc1cc([nH]n1)C1CC1
• InChI: InChI=1S/C21H25N5O2/c1-25(12-15-6-4-3-5-7-15)14-18-11-20(24-28-18)21(27)26(2)13-17-10-19(23-22-17)16-8-9-16/h3-7,10-11,16H,8-9,12-14H2,1-2H3,(H,22,23)
• InChIKey: VTMPGYNFBJMSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7773266
• LogD (pH = 7.4): 2.1786258
• Log P: 2.3409646
• Molar Refractivity: 109.1535 cm^3
• Polarizability: 40.598972 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -3.86
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 8