N'-(3-chloro-4-methylphenyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]propanediamide

• ChemBase ID: 769639
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: n1(nccc1)CCC(NC(=O)CC(=O)Nc1cc(c(cc1)C)Cl)C
• Canonical SMILES: CC(NC(=O)CC(=O)Nc1ccc(c(c1)Cl)C)CCn1cccn1
• InChI: InChI=1S/C17H21ClN4O2/c1-12-4-5-14(10-15(12)18)21-17(24)11-16(23)20-13(2)6-9-22-8-3-7-19-22/h3-5,7-8,10,13H,6,9,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: ILLLSVYIQJYQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-methylphenyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]propanediamide
• IUPAC Traditional name: N'-(3-chloro-4-methylphenyl)-N-[4-(pyrazol-1-yl)butan-2-yl]propanediamide
• Synonyms: N-(3-chloro-4-methylphenyl)-N'-[1-methyl-3-(1H-pyrazol-1-yl)propyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14381
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3433638
• LogD (pH = 7.4): 2.3434973
• Log P: 2.3435
• Molar Refractivity: 106.1066 cm^3
• Polarizability: 35.68954 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -4.08
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7