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

• ChemBase ID: 702706
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: c12ccn(c1cccc2CN1CCC(c2n[nH]cc2)CC1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C19H24N4/c1-2-23-13-9-17-16(4-3-5-19(17)23)14-22-11-7-15(8-12-22)18-6-10-20-21-18/h3-6,9-10,13,15H,2,7-8,11-12,14H2,1H3,(H,20,21)
• InChIKey: YESLUIAQJMRTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-ethyl-4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}indole
• Synonyms: 1-ethyl-4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.039046105
• LogD (pH = 7.4): 1.3650062
• Log P: 3.299145
• Molar Refractivity: 95.4076 cm^3
• Polarizability: 37.359962 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.79
• LOG S: -2.82
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 4