1-[2-(pyridin-4-yl)acetyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 327616
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: N1(C(=O)Cc2ccncc2)CC(C(=O)O)CN(Cc2nn[nH]c2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)Cc1ccncc1)Cc1c[nH]nn1
• InChI: InChI=1S/C16H20N6O3/c23-15(7-12-1-3-17-4-2-12)22-6-5-21(9-13(10-22)16(24)25)11-14-8-18-20-19-14/h1-4,8,13H,5-7,9-11H2,(H,24,25)(H,18,19,20)
• InChIKey: QREBKOPAAQJJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-4-yl)acetyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[2-(pyridin-4-yl)acetyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(pyridin-4-ylacetyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 2.8823476
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1590111
• LogD (pH = 7.4): -3.8377962
• Log P: -3.164397
• Molar Refractivity: 89.8501 cm^3
• Polarizability: 34.12434 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.89
• LOG S: -0.96
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 5