2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}morpholine

• ChemBase ID: 703411
• Molecular Formular: C16H21N7O3
• Molecular Mass: 359.38304
• Monoisotopic Mass: 359.17058757
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2oc(c3n[nH]cc3)cc2)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H21N7O3/c1-24-8-7-23-16(19-20-21-23)15-11-22(6-9-25-15)10-12-2-3-14(26-12)13-4-5-17-18-13/h2-5,15H,6-11H2,1H3,(H,17,18)
• InChIKey: RJIIOPOJKDZAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}morpholine
• IUPAC Traditional name: 2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}morpholine
• Synonyms: 2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207278
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.54117644
• LogD (pH = 7.4): 0.31955072
• Log P: 0.3557358
• Molar Refractivity: 106.6002 cm^3
• Polarizability: 36.5002 Å^3
• Polar Surface Area: 107.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.31
• LOG S: -1.86
• Polar Surface Area: 107.12 Å^2
• Rotatable Bonds: 7