(2S)-3-(4-hydroxyphenyl)-2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanamide

• ChemBase ID: 669659
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H22N4O3/c1-10(2)13-9-15(21(3)20-13)17(24)19-14(16(18)23)8-11-4-6-12(22)7-5-11/h4-7,9-10,14,22H,8H2,1-3H3,(H2,18,23)(H,19,24)/t14-/m0/s1
• InChIKey: QENLLSOQRSQZEY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[(5-isopropyl-2-methylpyrazol-3-yl)formamido]propanamide
• Synonyms: N-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503952
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3627635
• LogD (pH = 7.4): 1.3594954
• Log P: 1.3628817
• Molar Refractivity: 101.6075 cm^3
• Polarizability: 34.145256 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.54
• LOG S: -1.49
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 6