6-(hydroxymethyl)-N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 472234
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(nn1C)c1cccnc1
• InChI: InChI=1S/C16H21N5O3/c1-20-15(7-14(19-20)13-3-2-4-17-8-13)18-16(23)21-5-6-24-11-12(9-21)10-22/h2-4,7-8,12,22H,5-6,9-11H2,1H3,(H,18,23)
• InChIKey: DQQIIPVPQNMYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)-N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-(hydroxymethyl)-N-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]-1,4-oxazepane-4-carboxamide
• Synonyms: 6-(hydroxymethyl)-N-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.161002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21575026
• LogD (pH = 7.4): -0.19773597
• Log P: -0.19749951
• Molar Refractivity: 100.0793 cm^3
• Polarizability: 34.775536 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.93
• LOG S: -2.13
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3