1-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 383242
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-2-14-12-21-23-19(14)15-6-5-10-24(13-15)18(26)9-11-25-17-8-4-3-7-16(17)22-20(25)27/h3-4,7-8,12,15H,2,5-6,9-11,13H2,1H3,(H,21,23)(H,22,27)
• InChIKey: PJVWKAQCORXQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.962645
• LogD (pH = 7.4): 1.9627787
• Log P: 1.9627817
• Molar Refractivity: 105.4812 cm^3
• Polarizability: 38.990856 Å^3
• Polar Surface Area: 81.33 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: 2.33
• LOG S: -3.87
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 5