N-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]pyridin-2-amine

• ChemBase ID: 592689
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(C(=O)N2CCC(Nc3ncccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C17H23N5O/c1-2-5-14-12-15(21-20-14)17(23)22-10-7-13(8-11-22)19-16-6-3-4-9-18-16/h3-4,6,9,12-13H,2,5,7-8,10-11H2,1H3,(H,18,19)(H,20,21)
• InChIKey: UHANAHXWWCQWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]pyridin-2-amine
• IUPAC Traditional name: N-[1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]pyridin-2-amine
• Synonyms: N-{1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44243374
• LogD (pH = 7.4): 1.3670614
• Log P: 1.4313438
• Molar Refractivity: 92.1855 cm^3
• Polarizability: 33.74153 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.98
• LOG S: -2.32
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5