1-(1H-imidazol-2-ylmethyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepan-6-ol

• ChemBase ID: 463945
• Molecular Formular: C15H18N8O2
• Molecular Mass: 342.35582
• Monoisotopic Mass: 342.15527186
• SMILES: c12n(nnn1)ccc(C(=O)N1CC(CN(Cc3ncc[nH]3)CC1)O)c2
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccn2c(c1)nnn2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H18N8O2/c24-12-8-21(10-13-16-2-3-17-13)5-6-22(9-12)15(25)11-1-4-23-14(7-11)18-19-20-23/h1-4,7,12,24H,5-6,8-10H2,(H,16,17)
• InChIKey: JAGYYWWOYGKIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepan-6-ol
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612709
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7164462
• LogD (pH = 7.4): -1.0326071
• Log P: -1.0031208
• Molar Refractivity: 101.9296 cm^3
• Polarizability: 33.34529 Å^3
• Polar Surface Area: 115.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.26
• LOG S: -1.08
• Polar Surface Area: 115.54 Å^2
• Rotatable Bonds: 3