2-{[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 515383
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N5O/c1-2-6-16-15(12-21-24-16)20(26)25-10-5-7-14(13-25)11-19-22-17-8-3-4-9-18(17)23-19/h3-4,8-9,12,14H,2,5-7,10-11,13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: QKTIXMWFPOSWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-({1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.313251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5622127
• LogD (pH = 7.4): 2.7934053
• Log P: 2.7974772
• Molar Refractivity: 102.0821 cm^3
• Polarizability: 39.650833 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: 2.53
• LOG S: -3.92
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5