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

• ChemBase ID: 420367
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: c1(cc([nH]n1)N)C(=O)N1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: O=C(c1cc([nH]n1)N)N1CCC(CC1)c1cc[nH]n1
• InChI: InChI=1S/C12H16N6O/c13-11-7-10(16-17-11)12(19)18-5-2-8(3-6-18)9-1-4-14-15-9/h1,4,7-8H,2-3,5-6H2,(H,14,15)(H3,13,16,17)
• InChIKey: CWNBUWLUESVACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.667636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.07326544
• LogD (pH = 7.4): -0.07333673
• Log P: -0.07310605
• Molar Refractivity: 72.274 cm^3
• Polarizability: 26.048475 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: -1.33
• LOG S: -1.27
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 2