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

• ChemBase ID: 481239
• Molecular Formular: C14H16ClN5O
• Molecular Mass: 305.76274
• Monoisotopic Mass: 305.10433784
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C14H16ClN5O/c15-11-12(18-19-13(11)16)14(21)20-8-4-2-6-10(20)9-5-1-3-7-17-9/h1,3,5,7,10H,2,4,6,8H2,(H3,16,18,19)
• InChIKey: VBSFXXKVHJBAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-chloro-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 4-chloro-3-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.25101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4619981
• LogD (pH = 7.4): 1.4754978
• Log P: 1.4762772
• Molar Refractivity: 80.8245 cm^3
• Polarizability: 30.25658 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.94
• LOG S: -0.93
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2