N-benzyl-N-butyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 535025
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Cn1nnnc1CN(C(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C19H30N6O/c1-5-6-12-24(13-17-10-8-7-9-11-17)19(26)15-25-18(20-21-22-25)14-23(4)16(2)3/h7-11,16H,5-6,12-15H2,1-4H3
• InChIKey: VQIVYSLYHZGUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-butyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-benzyl-N-butyl-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-benzyl-N-butyl-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2524313
• LogD (pH = 7.4): 2.2540684
• Log P: 2.3074229
• Molar Refractivity: 116.7581 cm^3
• Polarizability: 39.815098 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.91
• LOG S: -1.2
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7