4-[3-(furan-2-yl)-1H-pyrazol-5-yl]-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 572615
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(c2cc(n[nH]2)c2occc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCC(CC1)c1[nH]nc(c1)c1ccco1
• InChI: InChI=1S/C20H25N5O2/c1-13(2)15-12-18(24(3)23-15)20(26)25-8-6-14(7-9-25)16-11-17(22-21-16)19-5-4-10-27-19/h4-5,10-14H,6-9H2,1-3H3,(H,21,22)
• InChIKey: MZDXYJSXOLLYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-5-yl]-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 4-[5-(furan-2-yl)-2H-pyrazol-3-yl]-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidine
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-5-yl]-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.161913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5046518
• LogD (pH = 7.4): 2.5047262
• Log P: 2.5047345
• Molar Refractivity: 115.0862 cm^3
• Polarizability: 39.889145 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.92
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 4