1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 318009
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cn2nccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)Cn1nccc1C
• InChI: InChI=1S/C19H23N5O/c1-13-5-3-7-16-18(13)22-19(21-16)15-6-4-10-23(11-15)17(25)12-24-14(2)8-9-20-24/h3,5,7-9,15H,4,6,10-12H2,1-2H3,(H,21,22)
• InChIKey: QDHOQJVLXQEFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• Synonyms: 4-methyl-2-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7253597
• LogD (pH = 7.4): 2.060604
• Log P: 2.067414
• Molar Refractivity: 107.8459 cm^3
• Polarizability: 37.943092 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.85
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3