N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-acetamidobenzamide

• ChemBase ID: 671498
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C18H22N4O2/c1-11-10-19-22(12(2)14-7-8-14)17(11)21-18(24)15-5-4-6-16(9-15)20-13(3)23/h4-6,9-10,12,14H,7-8H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: HWYCYFZODJYJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-acetamidobenzamide
• IUPAC Traditional name: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-acetamidobenzamide
• Synonyms: 3-(acetylamino)-N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.631137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5305068
• LogD (pH = 7.4): 2.5305648
• Log P: 2.5305657
• Molar Refractivity: 106.0132 cm^3
• Polarizability: 34.79552 Å^3
• Polar Surface Area: 76.02 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: 1.39
• LOG S: -2.76
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5