N,2-dimethyl-3-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide

• ChemBase ID: 352643
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(CNC(=O)c1cc([nH]n1)COc1ccccc1)C
• InChI: InChI=1S/C16H20N4O3/c1-11(15(21)17-2)9-18-16(22)14-8-12(19-20-14)10-23-13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: DWVTWDFOQCWKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-3-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide
• IUPAC Traditional name: N,2-dimethyl-3-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide
• Synonyms: N-[2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.11363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8990108
• LogD (pH = 7.4): 0.8910031
• Log P: 0.89911526
• Molar Refractivity: 86.3792 cm^3
• Polarizability: 32.53769 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.61
• LOG S: -2.3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7