2-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase ID: 504732
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CN)cn(nc1)CC(=O)NC
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1cnn(c1)CC(=O)NC
• InChI: InChI=1S/C16H20N4O2/c1-10-3-11-5-13(6-17)22-16(11)14(4-10)12-7-19-20(8-12)9-15(21)18-2/h3-4,7-8,13H,5-6,9,17H2,1-2H3,(H,18,21)
• InChIKey: GUXRNEIQBLNDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]pyrazol-1-yl}-N-methylacetamide
• Synonyms: 2-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrazol-1-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.364063
• LogD (pH = 7.4): -1.2786916
• Log P: 0.6014699
• Molar Refractivity: 95.3351 cm^3
• Polarizability: 33.50186 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -2.76
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4