N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 463506
• Molecular Formular: C21H28N8O2
• Molecular Mass: 424.49942
• Monoisotopic Mass: 424.23352218
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H28N8O2/c1-16-11-17(2)29(23-16)19-6-4-5-18(12-19)13-26(3)21(30)15-28-20(22-24-25-28)14-27-7-9-31-10-8-27/h4-6,11-12H,7-10,13-15H2,1-3H3
• InChIKey: CUSXYOXPMIUPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.39212775
• LogD (pH = 7.4): 0.4081824
• Log P: 0.4083904
• Molar Refractivity: 130.8945 cm^3
• Polarizability: 44.872223 Å^3
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 0.99
• LOG S: -2.03
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 7