1-(2-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase ID: 417951
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H26N6O2/c1-24-17(12-16(23-24)14-6-3-2-4-7-14)22-19(27)21-9-11-25-10-5-8-15(13-25)18(20)26/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,20,26)(H2,21,22,27)
• InChIKey: XATUKOHHBXCTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[(2-methyl-5-phenylpyrazol-3-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• Synonyms: 1-[2-({[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.270701
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.683889
• LogD (pH = 7.4): 0.08301526
• Log P: 1.0920335
• Molar Refractivity: 115.4845 cm^3
• Polarizability: 40.75794 Å^3
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.14
• LOG S: -2.87
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 6