N-[1-(1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 343017
• Molecular Formular: C20H24N6O2S
• Molecular Mass: 412.50856
• Monoisotopic Mass: 412.16814504
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSc2nc3c([nH]2)ccc(c3)C)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H24N6O2S/c1-13-3-4-16-17(11-13)24-20(23-16)29-12-19(28)25-9-6-15(7-10-25)26-18(5-8-21-26)22-14(2)27/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: HNVDLSHQMPKPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: N-[2-(1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• Synonyms: N-[1-(1-{2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.662748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4057596
• LogD (pH = 7.4): 1.4562973
• Log P: 1.4571954
• Molar Refractivity: 124.6304 cm^3
• Polarizability: 44.13177 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -5.76
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5