N-(propan-2-yl)-3-propanamido-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 343610
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(NC(=O)CC)ccc1)C(C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-7-19(25)21-17-10-8-9-16(11-17)20(26)24(13(2)3)12-18-14(4)22-23(6)15(18)5/h8-11,13H,7,12H2,1-6H3,(H,21,25)
• InChIKey: NOSNBILLQLTQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-3-propanamido-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: N-isopropyl-3-propanamido-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• Synonyms: N-isopropyl-3-(propionylamino)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.464061
• LogD (pH = 7.4): 2.4661057
• Log P: 2.4661322
• Molar Refractivity: 116.8443 cm^3
• Polarizability: 38.932106 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.68
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6