N-ethyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide

• ChemBase ID: 837339
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H26N6O3/c1-3-20-19(27)24-12-9-14(10-13-24)25-17(8-11-21-25)23-18(26)22-15-6-4-5-7-16(15)28-2/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,20,27)(H2,22,23,26)
• InChIKey: DRRDSWOXKKOFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)piperidine-1-carboxamide
• Synonyms: N-ethyl-4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721189
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9787113
• LogD (pH = 7.4): 0.97857624
• Log P: 0.9787739
• Molar Refractivity: 118.717 cm^3
• Polarizability: 39.806026 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.45
• LOG S: -5.6
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 3