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

• ChemBase ID: 587641
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H24N6O2/c19-17(25)14-5-4-11-23(13-14)12-10-20-18(26)22-16-8-9-21-24(16)15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2,(H2,19,25)(H2,20,22,26)
• InChIKey: OJIJKDPEWNAOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.81
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 1.18

JChem

• Molar Refractivity: 100.1786 cm^3
• Polarizability: 38.32358 Å^3
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.017565
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0528643
• LogD (pH = 7.4): -0.28534296
• Log P: 0.71691626