2-[3-(phenoxymethyl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 546792
• Molecular Formular: C17H19N7O3
• Molecular Mass: 369.37786
• Monoisotopic Mass: 369.1549375
• SMILES: c1(n(nc(n1)COc1ccccc1)CC(=O)O)C1c2n(nnn2)CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CCCCn2c1nnn2)COc1ccccc1
• InChI: InChI=1S/C17H19N7O3/c25-15(26)10-24-16(13-8-4-5-9-23-17(13)19-21-22-23)18-14(20-24)11-27-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,25,26)
• InChIKey: DCHXGNYASKLIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(phenoxymethyl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(phenoxymethyl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-(phenoxymethyl)-5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2127812
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.4100281
• LogD (pH = 7.4): -1.6322494
• Log P: 1.8612761
• Molar Refractivity: 118.9679 cm^3
• Polarizability: 35.66091 Å^3
• Polar Surface Area: 120.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.56
• LOG S: -1.98
• Polar Surface Area: 120.84 Å^2
• Rotatable Bonds: 6