N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 397644
• Molecular Formular: C21H28N8O2
• Molecular Mass: 424.49942
• Monoisotopic Mass: 424.23352218
• SMILES: c1(n(nnn1)CCCC(=O)NC(Cn1cncc1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H28N8O2/c30-21(23-19(15-28-10-8-22-17-28)18-5-2-1-3-6-18)7-4-9-29-20(24-25-26-29)16-27-11-13-31-14-12-27/h1-3,5-6,8,10,17,19H,4,7,9,11-16H2,(H,23,30)
• InChIKey: BFXVFQHWBMRZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46336
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.319078
• LogD (pH = 7.4): 0.19294322
• Log P: 0.2603323
• Molar Refractivity: 128.96 cm^3
• Polarizability: 44.375256 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.42
• LOG S: -2.25
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 10