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

• ChemBase ID: 618340
• Molecular Formular: C16H26N8O2
• Molecular Mass: 362.43004
• Monoisotopic Mass: 362.21787211
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C16H26N8O2/c1-13(2)9-23-12-17-7-14(23)8-18-16(25)11-24-15(19-20-21-24)10-22-3-5-26-6-4-22/h7,12-13H,3-6,8-11H2,1-2H3,(H,18,25)
• InChIKey: FBXUDOJDCSOTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.444181
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4527575
• LogD (pH = 7.4): -0.99524754
• Log P: -0.9625253
• Molar Refractivity: 109.3681 cm^3
• Polarizability: 36.59155 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.02
• LOG S: -2.28
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 8