N-[(2S)-2,3-dihydroxypropyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 387949
• Molecular Formular: C13H23N3O3
• Molecular Mass: 269.34002
• Monoisotopic Mass: 269.17394161
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC[C@H](O)CO
• Canonical SMILES: OC[C@H](CNC(=O)c1cc(nn1CC)CC(C)C)O
• InChI: InChI=1S/C13H23N3O3/c1-4-16-12(6-10(15-16)5-9(2)3)13(19)14-7-11(18)8-17/h6,9,11,17-18H,4-5,7-8H2,1-3H3,(H,14,19)/t11-/m0/s1
• InChIKey: BFQHWIPKHOZJKJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-2,3-dihydroxypropyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2S)-2,3-dihydroxypropyl]-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[(2S)-2,3-dihydroxypropyl]-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843592
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.004793879
• LogD (pH = 7.4): -0.004713048
• Log P: -0.0047118645
• Molar Refractivity: 84.1854 cm^3
• Polarizability: 27.679647 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.1
• LOG S: -2.39
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7