N-(1-{[methyl(oxolan-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase ID: 550715
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N(C1CCOC1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(C1COCC1)C)CCOc1ccccc1
• InChI: InChI=1S/C19H24N4O4/c1-22(16-7-9-26-14-16)19(25)13-23-12-15(11-20-23)21-18(24)8-10-27-17-5-3-2-4-6-17/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,21,24)
• InChIKey: KYFHLZIATAUSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[methyl(oxolan-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC Traditional name: N-(1-{[methyl(oxolan-3-yl)carbamoyl]methyl}pyrazol-4-yl)-3-phenoxypropanamide
• Synonyms: N-(1-{2-[methyl(tetrahydro-3-furanyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4123344
• LogD (pH = 7.4): 0.412334
• Log P: 0.41235173
• Molar Refractivity: 111.7962 cm^3
• Polarizability: 38.23746 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.48
• LOG S: -2.97
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8