6-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 541739
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C24H24N4O/c1-16-4-2-3-5-20(16)21-15-26-27-23(21)18-9-12-28(13-10-18)24(29)19-7-6-17-8-11-25-22(17)14-19/h2-8,11,14-15,18,25H,9-10,12-13H2,1H3,(H,26,27)
• InChIKey: QTGJQACUFHXDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 6-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 6-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2731495
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9480011
• LogD (pH = 7.4): 3.9480667
• Log P: 3.9480677
• Molar Refractivity: 116.6212 cm^3
• Polarizability: 46.039333 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.16
• LOG S: -6.68
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3