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

• ChemBase ID: 469659
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2ccc(Cn3nccc3)cc2)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H25N7O2/c1-27-11-10-26-19(21-22-23-26)18-15-24(9-12-28-18)13-16-3-5-17(6-4-16)14-25-8-2-7-20-25/h2-8,18H,9-15H2,1H3
• InChIKey: KYAHHMZMQIJBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.08023613
• LogD (pH = 7.4): 1.1297768
• Log P: 1.1905615
• Molar Refractivity: 129.3962 cm^3
• Polarizability: 40.003815 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.07
• LOG S: -2.24
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8