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

• ChemBase ID: 560468
• Molecular Formular: C15H18ClN5O2
• Molecular Mass: 335.78872
• Monoisotopic Mass: 335.11490252
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C15H18ClN5O2/c16-12-13(19-20-14(12)17)15(22)21-6-2-4-11(8-21)23-9-10-3-1-5-18-7-10/h1,3,5,7,11H,2,4,6,8-9H2,(H3,17,19,20)
• InChIKey: ZLAQSBDJLMBXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.289279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69090736
• LogD (pH = 7.4): 0.7497002
• Log P: 0.751072
• Molar Refractivity: 87.7141 cm^3
• Polarizability: 32.817654 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -0.8
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 4