6-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 504964
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C24H24N4O/c29-24(19-9-8-18-10-11-25-22(18)14-19)28-12-4-7-20(16-28)23-21(15-26-27-23)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,14-15,20,25H,4,7,12-13,16H2,(H,26,27)
• InChIKey: NFHQNFSYWWQMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612588
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9206512
• LogD (pH = 7.4): 3.92077
• Log P: 3.9207716
• Molar Refractivity: 116.0822 cm^3
• Polarizability: 44.635757 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -4.57
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4