2-{4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 563659
• Molecular Formular: C14H21N7O2
• Molecular Mass: 319.36224
• Monoisotopic Mass: 319.17567295
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C14H21N7O2/c15-3-7-21-11-13(17-18-21)14(22)19-5-2-8-23-12(9-19)10-20-6-1-4-16-20/h1,4,6,11-12H,2-3,5,7-10,15H2
• InChIKey: QBSMAFXYLBEMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.9622288
• LogD (pH = 7.4): -3.1343565
• Log P: -0.9621037
• Molar Refractivity: 106.3705 cm^3
• Polarizability: 31.732426 Å^3
• Polar Surface Area: 104.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.75
• LOG S: -0.49
• Polar Surface Area: 104.09 Å^2
• Rotatable Bonds: 5