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

• ChemBase ID: 831448
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c([nH]c2c1cc(CC(=O)N1CC(c3[nH]ncc3)CCC1)cc2)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H21N5O/c1-12-20-16-5-4-13(9-17(16)21-12)10-18(24)23-8-2-3-14(11-23)15-6-7-19-22-15/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: LPMSMAREKRIVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36304882
• LogD (pH = 7.4): 1.0894214
• Log P: 1.1197039
• Molar Refractivity: 92.6611 cm^3
• Polarizability: 36.17429 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.8
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3