N-methyl-3-{N-methyl-1-[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}butanamide

• ChemBase ID: 630903
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc([nH]n1)COc1ccccc1)C)C
• InChI: InChI=1S/C17H22N4O3/c1-12(9-16(22)18-2)21(3)17(23)15-10-13(19-20-15)11-24-14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: SKURFWOCXWVGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.083922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99636775
• LogD (pH = 7.4): 0.9955037
• Log P: 0.99638003
• Molar Refractivity: 91.1202 cm^3
• Polarizability: 34.37221 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.71
• LOG S: -2.31
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7