N-methyl-3-{N-methyl-1-[3-(1H-pyrazol-4-yl)phenyl]formamido}propanamide

• ChemBase ID: 318482
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C(=O)(c1cc(c2c[nH]nc2)ccc1)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)c1cccc(c1)c1c[nH]nc1)C
• InChI: InChI=1S/C15H18N4O2/c1-16-14(20)6-7-19(2)15(21)12-5-3-4-11(8-12)13-9-17-18-10-13/h3-5,8-10H,6-7H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: SZCAFXSXNCBFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{N-methyl-1-[3-(1H-pyrazol-4-yl)phenyl]formamido}propanamide
• IUPAC Traditional name: N-methyl-3-{N-methyl-1-[3-(1H-pyrazol-4-yl)phenyl]formamido}propanamide
• Synonyms: N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-(1H-pyrazol-4-yl)benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.517622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35429418
• LogD (pH = 7.4): 0.35437602
• Log P: 0.3543771
• Molar Refractivity: 81.2563 cm^3
• Polarizability: 31.329424 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.47
• LOG S: -2.2
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5