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

• ChemBase ID: 731491
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H23N5O/c1-15-7-5-11-19-20(15)26-22(25-19)17-10-6-12-28(14-17)23(29)18-13-24-27-21(18)16-8-3-2-4-9-16/h2-5,7-9,11,13,17H,6,10,12,14H2,1H3,(H,24,27)(H,25,26)
• InChIKey: IGPVLBXITBAMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.792885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6150935
• LogD (pH = 7.4): 3.9498775
• Log P: 3.956852
• Molar Refractivity: 113.416 cm^3
• Polarizability: 45.123383 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: 2.86
• LOG S: -4.45
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3