N'-[2-(propan-2-yl)phenyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanediamide

• ChemBase ID: 619823
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nnn[nH]1)C(NC(=O)CCC(=O)Nc1c(C(C)C)cccc1)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C16H22N6O2/c1-10(2)12-6-4-5-7-13(12)18-15(24)9-8-14(23)17-11(3)16-19-21-22-20-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,23)(H,18,24)(H,19,20,21,22)
• InChIKey: YFHQEHFELMGMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(propan-2-yl)phenyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanediamide
• IUPAC Traditional name: N'-(2-isopropylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]succinamide
• Synonyms: N-(2-isopropylphenyl)-N'-[1-(1H-tetrazol-5-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0463123
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.08020396
• LogD (pH = 7.4): -0.28438386
• Log P: 1.3197552
• Molar Refractivity: 93.4181 cm^3
• Polarizability: 33.927715 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.01
• LOG S: -2.91
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7