N-phenyl-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase ID: 458239
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(C(=O)N2CC(Nc3ccccc3)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C19H20N4OS/c24-19(18-11-17(21-22-18)14-8-10-25-13-14)23-9-4-7-16(12-23)20-15-5-2-1-3-6-15/h1-3,5-6,8,10-11,13,16,20H,4,7,9,12H2,(H,21,22)
• InChIKey: MXGSPRPNXKCBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-phenyl-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidin-3-amine
• Synonyms: N-phenyl-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.240295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9997466
• LogD (pH = 7.4): 3.042275
• Log P: 3.0490046
• Molar Refractivity: 101.8587 cm^3
• Polarizability: 38.799393 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.51
• LOG S: -5.52
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4