5-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 558939
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H23N5O/c29-23(17-8-9-20-21(12-17)25-15-24-20)28-10-4-7-18(14-28)22-19(13-26-27-22)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12-13,15,18H,4,7,10-11,14H2,(H,24,25)(H,26,27)
• InChIKey: ZCNGNHAVSCKKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 5-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0132167
• LogD (pH = 7.4): 3.1068728
• Log P: 3.1082678
• Molar Refractivity: 113.9062 cm^3
• Polarizability: 43.728363 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.93
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4