N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-3-pentanamidobenzamide

• ChemBase ID: 652829
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(cn(nc1)C)C(NC(=O)c1cc(NC(=O)CCCC)ccc1)CC
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C19H26N4O2/c1-4-6-10-18(24)21-16-9-7-8-14(11-16)19(25)22-17(5-2)15-12-20-23(3)13-15/h7-9,11-13,17H,4-6,10H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: ODBOGNIVTRNKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-3-pentanamidobenzamide
• IUPAC Traditional name: N-[1-(1-methylpyrazol-4-yl)propyl]-3-pentanamidobenzamide
• Synonyms: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.767356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9662998
• LogD (pH = 7.4): 2.966375
• Log P: 2.9663763
• Molar Refractivity: 111.1838 cm^3
• Polarizability: 37.24991 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -3.99
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8