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

• ChemBase ID: 429980
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(cc([nH]n1)N)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C15H19N5O2/c16-14-8-13(18-19-14)15(21)20-6-3-12(4-7-20)22-10-11-2-1-5-17-9-11/h1-2,5,8-9,12H,3-4,6-7,10H2,(H3,16,18,19)
• InChIKey: SLYWNNWLBLFALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6671295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3705928
• LogD (pH = 7.4): -0.31143078
• Log P: -0.3103756
• Molar Refractivity: 83.1301 cm^3
• Polarizability: 30.85418 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: -1.23
• LOG S: -0.36
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 4