1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 698898
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(C(=O)N2CC(CN(C3Cc4c(C3)cccc4)CC2)O)ncn[nH]1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ncn[nH]1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H21N5O2/c23-15-9-21(14-7-12-3-1-2-4-13(12)8-14)5-6-22(10-15)17(24)16-18-11-19-20-16/h1-4,11,14-15,23H,5-10H2,(H,18,19,20)
• InChIKey: ULZQVHWSMGEBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2H-1,2,4-triazole-3-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-1,2,4-triazol-5-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9923577
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6730365
• LogD (pH = 7.4): -1.0825382
• Log P: -1.1123626
• Molar Refractivity: 91.6285 cm^3
• Polarizability: 33.986042 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -2.91
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 2