1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethan-1-one

• ChemBase ID: 757402
• Molecular Formular: C13H19N7O2
• Molecular Mass: 305.33566
• Monoisotopic Mass: 305.16002288
• SMILES: N1(C(=O)Cc2nc[nH]c2)CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1nc[nH]c1)Cc1nn[nH]c1
• InChI: InChI=1S/C13H19N7O2/c21-12-7-19(6-11-5-16-18-17-11)1-2-20(8-12)13(22)3-10-4-14-9-15-10/h4-5,9,12,21H,1-3,6-8H2,(H,14,15)(H,16,17,18)
• InChIKey: CVMURAVYKSXCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethanone
• Synonyms: 1-(1H-imidazol-4-ylacetyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.820335
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6828368
• LogD (pH = 7.4): -1.597285
• Log P: -1.5351783
• Molar Refractivity: 79.7114 cm^3
• Polarizability: 30.110094 Å^3
• Polar Surface Area: 114.03 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: -2.09
• LOG S: -0.95
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 4