2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 632605
• Molecular Formular: C12H17N7O2S
• Molecular Mass: 323.37408
• Monoisotopic Mass: 323.11644382
• SMILES: c1(nc(cs1)C(=O)N)N1CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1scc(n1)C(=O)N)Cc1c[nH]nn1
• InChI: InChI=1S/C12H17N7O2S/c13-11(21)10-7-22-12(15-10)19-2-1-18(5-9(20)6-19)4-8-3-14-17-16-8/h3,7,9,20H,1-2,4-6H2,(H2,13,21)(H,14,16,17)
• InChIKey: ZZYKKCIJHJFDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.819014
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.9923139
• LogD (pH = 7.4): -0.42524362
• Log P: -0.39313912
• Molar Refractivity: 82.0221 cm^3
• Polarizability: 30.251028 Å^3
• Polar Surface Area: 124.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.32
• LOG S: -0.89
• Polar Surface Area: 124.26 Å^2
• Rotatable Bonds: 4