1-(1,3-thiazole-5-carbonyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase ID: 513687
• Molecular Formular: C12H16N6O2S
• Molecular Mass: 308.35944
• Monoisotopic Mass: 308.10554478
• SMILES: N1(C(=O)c2scnc2)CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1scnc1)Cc1nn[nH]c1
• InChI: InChI=1S/C12H16N6O2S/c19-10-6-17(5-9-3-14-16-15-9)1-2-18(7-10)12(20)11-4-13-8-21-11/h3-4,8,10,19H,1-2,5-7H2,(H,14,15,16)
• InChIKey: HFVYPLKDVCTNHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazole-5-carbonyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1,3-thiazole-5-carbonyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• Synonyms: 1-(1,3-thiazol-5-ylcarbonyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818462
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1131121
• LogD (pH = 7.4): -1.009393
• Log P: -0.99149173
• Molar Refractivity: 78.0697 cm^3
• Polarizability: 29.095142 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.48
• LOG S: -0.63
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3