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

• ChemBase ID: 627837
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1ccc(c2nn[nH]n2)cc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C19H27N7O/c1-5-26-15(3)18(14(2)22-26)13-25(10-11-27-4)12-16-6-8-17(9-7-16)19-20-23-24-21-19/h6-9H,5,10-13H2,1-4H3,(H,20,21,23,24)
• InChIKey: FHVGXELLKWPBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC Traditional name: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-[4-(2H-tetrazol-5-yl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.548661
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5226128
• LogD (pH = 7.4): 2.0223303
• Log P: 1.8571798
• Molar Refractivity: 131.0122 cm^3
• Polarizability: 40.605762 Å^3
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -2.92
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 9