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

• ChemBase ID: 377464
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N5O/c1-2-6-15-12-18(24-23-15)20(26)25-10-5-7-14(13-25)11-19-21-16-8-3-4-9-17(16)22-19/h3-4,8-9,12,14H,2,5-7,10-11,13H2,1H3,(H,21,22)(H,23,24)
• InChIKey: PAAKXXUKSGSAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.76511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.482219
• LogD (pH = 7.4): 2.711635
• Log P: 2.7174783
• Molar Refractivity: 101.9596 cm^3
• Polarizability: 39.652267 Å^3
• Polar Surface Area: 77.67 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: 2.99
• LOG S: -4.32
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5