3-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 313601
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H27N5O/c29-23(22-19-10-4-5-11-20(19)25-27-22)28-12-6-9-17(15-28)21-18(14-24-26-21)13-16-7-2-1-3-8-16/h1-3,7-8,14,17H,4-6,9-13,15H2,(H,24,26)(H,25,27)
• InChIKey: LDBNBQCAKHAPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 3-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• Synonyms: 3-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7282677
• LogD (pH = 7.4): 3.72839
• Log P: 3.728392
• Molar Refractivity: 115.8248 cm^3
• Polarizability: 42.696033 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: 2.67
• LOG S: -4.32
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4