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

• ChemBase ID: 434019
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C12H16N6O/c13-10-6-9(16-17-10)12(19)18-5-1-2-8(7-18)11-14-3-4-15-11/h3-4,6,8H,1-2,5,7H2,(H,14,15)(H3,13,16,17)
• InChIKey: PNCOKVGLQRVPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.662029
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1042453
• LogD (pH = 7.4): -0.39111534
• Log P: -0.34815803
• Molar Refractivity: 71.2366 cm^3
• Polarizability: 26.054781 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -2.02
• LOG S: -0.68
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 2