N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 340361
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: n1(c(c(cn1)C)NC(=O)CCN1OCCCC1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CCN1CCCCO1
• InChI: InChI=1S/C16H26N4O2/c1-12-11-17-20(13(2)14-5-6-14)16(12)18-15(21)7-9-19-8-3-4-10-22-19/h11,13-14H,3-10H2,1-2H3,(H,18,21)
• InChIKey: CUHBGPMFIOYSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.585525
• LogD (pH = 7.4): 1.5860479
• Log P: 1.5860547
• Molar Refractivity: 97.1013 cm^3
• Polarizability: 32.8923 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -2.77
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6