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

• ChemBase ID: 353730
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H18N4O/c22-17(16-10-12-4-1-2-6-14(12)19-16)21-9-3-5-13(11-21)15-7-8-18-20-15/h1-2,4,6-8,10,13,19H,3,5,9,11H2,(H,18,20)
• InChIKey: LXHLZJVOAASFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.303843
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7488191
• LogD (pH = 7.4): 1.7489718
• Log P: 1.7489786
• Molar Refractivity: 86.2225 cm^3
• Polarizability: 33.25513 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.65
• LOG S: -1.9
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2