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

• ChemBase ID: 508649
• Molecular Formular: C16H16ClFN6O
• Molecular Mass: 362.7892432
• Monoisotopic Mass: 362.10581506
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C16H16ClFN6O/c17-12-13(22-23-14(12)19)16(25)24-6-2-1-3-11(24)15-20-9-5-4-8(18)7-10(9)21-15/h4-5,7,11H,1-3,6H2,(H,20,21)(H3,19,22,23)
• InChIKey: YEGGSXWKURIRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2195215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.005422
• LogD (pH = 7.4): 2.1123896
• Log P: 2.1146045
• Molar Refractivity: 91.9575 cm^3
• Polarizability: 35.15143 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: 1.93
• LOG S: -3.49
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 2