4-chloro-3-[3-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 509840
• Molecular Formular: C11H14ClN7O
• Molecular Mass: 295.72816
• Monoisotopic Mass: 295.09483578
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C11H14ClN7O/c12-7-8(16-17-9(7)13)11(20)19-3-1-2-6(4-19)10-14-5-15-18-10/h5-6H,1-4H2,(H3,13,16,17)(H,14,15,18)
• InChIKey: LIIAPSWVEJHQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.725984
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.70481163
• LogD (pH = 7.4): -0.7064498
• Log P: -0.70456505
• Molar Refractivity: 76.2576 cm^3
• Polarizability: 27.21093 Å^3
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.55
• LOG S: -2.2
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 2