2-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-indole

• ChemBase ID: 372478
• Molecular Formular: C21H28N4
• Molecular Mass: 336.47382
• Monoisotopic Mass: 336.23139692
• SMILES: c1(c(C2CN(Cc3[nH]c4c(c3)cccc4)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H28N4/c1-15(2)10-18-12-22-24-21(18)17-7-5-9-25(13-17)14-19-11-16-6-3-4-8-20(16)23-19/h3-4,6,8,11-12,15,17,23H,5,7,9-10,13-14H2,1-2H3,(H,22,24)
• InChIKey: BTCAZSBHECJVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.188875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9212294
• LogD (pH = 7.4): 2.5488088
• Log P: 4.0819607
• Molar Refractivity: 104.6852 cm^3
• Polarizability: 41.056976 Å^3
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.26
• LOG S: -4.61
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 4