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

• ChemBase ID: 635722
• Molecular Formular: C15H16ClN5O2
• Molecular Mass: 333.77284
• Monoisotopic Mass: 333.09925246
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C15H16ClN5O2/c16-11-12(19-20-14(11)17)15(23)21-7-3-4-9(8-21)13(22)10-5-1-2-6-18-10/h1-2,5-6,9H,3-4,7-8H2,(H3,17,19,20)
• InChIKey: YDXYLQNEPNXUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.297813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.97650224
• LogD (pH = 7.4): 0.97657394
• Log P: 0.97711736
• Molar Refractivity: 86.5198 cm^3
• Polarizability: 32.201534 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.49
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 3