2-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 496770
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3)CCC2)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCCN(CC1)Cc1ccccn1)n1cnnn1
• InChI: InChI=1S/C19H21N7O2/c27-18-12-16(26-14-21-22-23-26)5-6-17(18)19(28)25-9-3-8-24(10-11-25)13-15-4-1-2-7-20-15/h1-2,4-7,12,14,27H,3,8-11,13H2
• InChIKey: KMKSUSCKNCFMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 2-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 2-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]carbonyl}-5-(1H-tetrazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.012264
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.1374218
• LogD (pH = 7.4): 1.0061362
• Log P: 0.9976229
• Molar Refractivity: 106.6946 cm^3
• Polarizability: 39.654423 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.41
• LOG S: -1.05
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4