4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 579258
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H21N5O2S/c1-13-4-5-17(26-13)15-10-16(21-20-15)18(24)22-7-3-9-25-14(11-22)12-23-8-2-6-19-23/h2,4-6,8,10,14H,3,7,9,11-12H2,1H3,(H,20,21)
• InChIKey: NEINJFXOXDCWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.962797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0820355
• LogD (pH = 7.4): 2.070879
• Log P: 2.0823152
• Molar Refractivity: 111.8076 cm^3
• Polarizability: 38.784904 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -2.35
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4