N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase ID: 364044
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCCC1)CNC(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C20H25FN4O2/c21-15-6-4-14(5-7-15)18(25-9-2-1-3-10-25)12-22-20(26)19-16-13-27-11-8-17(16)23-24-19/h4-7,18H,1-3,8-13H2,(H,22,26)(H,23,24)
• InChIKey: MDAFAUHTVMNJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.676068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26862139
• LogD (pH = 7.4): 1.839068
• Log P: 1.9800096
• Molar Refractivity: 102.8734 cm^3
• Polarizability: 38.351326 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -2.37
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5