2-[4-(5-{[(2-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide

• ChemBase ID: 432146
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)N)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(C(=O)N)C)Nc1ccccc1C
• InChI: InChI=1S/C19H26N6O2/c1-13-5-3-4-6-16(13)22-19(27)23-17-7-10-21-25(17)15-8-11-24(12-9-15)14(2)18(20)26/h3-7,10,14-15H,8-9,11-12H2,1-2H3,(H2,20,26)(H2,22,23,27)
• InChIKey: GUSCNOAMQMGLAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-{[(2-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide
• IUPAC Traditional name: 2-[4-(5-{[(2-methylphenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]propanamide
• Synonyms: 2-{4-[5-({[(2-methylphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7074375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5160105
• LogD (pH = 7.4): 1.0952257
• Log P: 1.4158387
• Molar Refractivity: 117.1025 cm^3
• Polarizability: 39.332245 Å^3
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.57
• LOG S: -3.24
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 5