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

• ChemBase ID: 825987
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cccc4)CCCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nc2c([nH]1)cccc2)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H27N5O/c28-22(16-14-23-26-20(16)15-8-2-1-3-9-15)27-13-7-6-12-19(27)21-24-17-10-4-5-11-18(17)25-21/h4-5,10-11,14-15,19H,1-3,6-9,12-13H2,(H,23,26)(H,24,25)
• InChIKey: SPOZTATVZGXHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.944565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.859318
• LogD (pH = 7.4): 3.9648528
• Log P: 3.9665148
• Molar Refractivity: 109.1483 cm^3
• Polarizability: 42.604275 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: 3.34
• LOG S: -4.8
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3