N-(2-{[3-(1H-pyrazol-4-yl)phenyl]formamido}ethyl)acetamide

• ChemBase ID: 694667
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c1(c2cc(C(=O)NCCNC(=O)C)ccc2)c[nH]nc1
• Canonical SMILES: CC(=O)NCCNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C14H16N4O2/c1-10(19)15-5-6-16-14(20)12-4-2-3-11(7-12)13-8-17-18-9-13/h2-4,7-9H,5-6H2,1H3,(H,15,19)(H,16,20)(H,17,18)
• InChIKey: YZPDJUOOFSKFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(1H-pyrazol-4-yl)phenyl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[3-(1H-pyrazol-4-yl)phenyl]formamido}ethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.376097
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.020751346
• LogD (pH = 7.4): 0.020833235
• Log P: 0.020834325
• Molar Refractivity: 76.2503 cm^3
• Polarizability: 29.488491 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.04
• LOG S: -2.46
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5