1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 690947
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: N1(C(=O)c2[nH]nnc2)CC(CN(Cc2nc3c([nH]2)cccc3)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnn[nH]1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N7O2/c24-11-8-22(10-15-18-12-3-1-2-4-13(12)19-15)5-6-23(9-11)16(25)14-7-17-21-20-14/h1-4,7,11,24H,5-6,8-10H2,(H,18,19)(H,17,20,21)
• InChIKey: NBBCFHZETFQNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.300107
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1524664
• LogD (pH = 7.4): -1.7251333
• Log P: -1.0324523
• Molar Refractivity: 91.7144 cm^3
• Polarizability: 35.494476 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.54
• LOG S: -2.54
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 3