1-methyl-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 705885
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-27-21-12-6-5-10-18(21)14-22(27)24(29)28-13-7-11-19(16-28)23-20(15-25-26-23)17-8-3-2-4-9-17/h2-6,8-10,12,14-15,19H,7,11,13,16H2,1H3,(H,25,26)
• InChIKey: VDZRVMZHLHYXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6198142
• LogD (pH = 7.4): 3.6198792
• Log P: 3.6198802
• Molar Refractivity: 116.2554 cm^3
• Polarizability: 46.041004 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -7.02
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3