N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 398239
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1ccc(Cn2nnnc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1cnnn1)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H20N8O/c1-12(2)24-11-17-19-15(24)9-22(3)16(25)14-6-4-13(5-7-14)8-23-10-18-20-21-23/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: ORTHGWNSZUIUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.09084172
• LogD (pH = 7.4): 0.09095276
• Log P: 0.09095418
• Molar Refractivity: 108.1937 cm^3
• Polarizability: 34.288273 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.23
• LOG S: -2.8
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 6