N-{2-[(2-chlorophenyl)formamido]ethyl}-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 694832
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(C(=O)NCCNC(=O)CCCc2c[nH]nc2)c(Cl)cccc1
• Canonical SMILES: O=C(NCCNC(=O)c1ccccc1Cl)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H19ClN4O2/c17-14-6-2-1-5-13(14)16(23)19-9-8-18-15(22)7-3-4-12-10-20-21-11-12/h1-2,5-6,10-11H,3-4,7-9H2,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: SDVMIPWKDWEFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-chlorophenyl)formamido]ethyl}-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-{2-[(2-chlorophenyl)formamido]ethyl}-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: 2-chloro-N-(2-{[4-(1H-pyrazol-4-yl)butanoyl]amino}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.486787
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.700987
• LogD (pH = 7.4): 1.7011286
• Log P: 1.7011307
• Molar Refractivity: 89.8428 cm^3
• Polarizability: 33.74693 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.8
• LOG S: -2.33
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8