N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase ID: 656902
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: n1[nH]c(c(c1CCC(=O)NCCNC(=O)c1c(Cl)cccc1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-11-12(2)21-22-15(11)7-8-16(23)19-9-10-20-17(24)13-5-3-4-6-14(13)18/h3-6H,7-10H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: HQTZPQIXNHLXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC Traditional name: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• Synonyms: 2-chloro-N-(2-{[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]amino}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560449
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8432218
• LogD (pH = 7.4): 1.8434576
• Log P: 1.8434608
• Molar Refractivity: 95.0089 cm^3
• Polarizability: 35.42897 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.22
• LOG S: -2.79
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7