3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 402983
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H26N6O/c20-18-13-17(21-22-18)19(26)25-8-4-7-16(14-25)24-11-9-23(10-12-24)15-5-2-1-3-6-15/h1-3,5-6,13,16H,4,7-12,14H2,(H3,20,21,22)
• InChIKey: GLCILJOCQOWIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.661042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5264969
• LogD (pH = 7.4): 1.1017747
• Log P: 1.4440864
• Molar Refractivity: 103.9778 cm^3
• Polarizability: 38.49546 Å^3
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.0
• LOG S: -3.09
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 3