1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 664193
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC(C(=O)O)CNCC2)cc1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C14H18N6O2/c21-14(22)12-7-15-5-6-20(9-12)8-10-1-3-11(4-2-10)13-16-18-19-17-13/h1-4,12,15H,5-9H2,(H,21,22)(H,16,17,18,19)
• InChIKey: KTISSXUNCRRQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[4-(2H-tetrazol-5-yl)benzyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0045645
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.4659069
• LogD (pH = 7.4): -2.2314548
• Log P: -2.2959533
• Molar Refractivity: 93.5592 cm^3
• Polarizability: 31.40022 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.51
• LOG S: -3.91
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 4