N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 726871
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c1(ncnn1C)C(NC(=O)c1ccc(n2nnnc2)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C16H20N8O/c1-11(2)8-14(15-17-9-19-23(15)3)20-16(25)12-4-6-13(7-5-12)24-10-18-21-22-24/h4-7,9-11,14H,8H2,1-3H3,(H,20,25)
• InChIKey: VBNQUTVLXRDSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.126671
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4467996
• LogD (pH = 7.4): 1.4468404
• Log P: 1.4468409
• Molar Refractivity: 107.1526 cm^3
• Polarizability: 35.009293 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.82
• LOG S: -3.24
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 6