2-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 704213
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cccc4)CCCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-2-7-13-12-16(23-22-13)19(25)24-11-6-5-10-17(24)18-20-14-8-3-4-9-15(14)21-18/h3-4,8-9,12,17H,2,5-7,10-11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: ZDYJMTIJPRMRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.74738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.810892
• LogD (pH = 7.4): 2.9146788
• Log P: 2.9181182
• Molar Refractivity: 97.0515 cm^3
• Polarizability: 37.807808 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -3.13
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4