1-(pent-2-yn-1-yl)-4-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-6-ol

• ChemBase ID: 434495
• Molecular Formular: C15H20N8O2
• Molecular Mass: 344.3717
• Monoisotopic Mass: 344.17092192
• SMILES: c1(n2nnnc2)cc(n[nH]1)C(=O)N1CC(CN(CC1)CC#CCC)O
• Canonical SMILES: CCC#CCN1CCN(CC(C1)O)C(=O)c1n[nH]c(c1)n1cnnn1
• InChI: InChI=1S/C15H20N8O2/c1-2-3-4-5-21-6-7-22(10-12(24)9-21)15(25)13-8-14(18-17-13)23-11-16-19-20-23/h8,11-12,24H,2,5-7,9-10H2,1H3,(H,17,18)
• InChIKey: KSDBKINHRDIVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pent-2-yn-1-yl)-4-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(pent-2-yn-1-yl)-4-[5-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-6-ol
• Synonyms: 1-pent-2-yn-1-yl-4-{[5-(1H-tetrazol-1-yl)-1H-pyrazol-3-yl]carbonyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.31332
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3183643
• LogD (pH = 7.4): -0.25242206
• Log P: -0.18614565
• Molar Refractivity: 94.128 cm^3
• Polarizability: 33.487244 Å^3
• Polar Surface Area: 116.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.91
• LOG S: -1.39
• Polar Surface Area: 116.06 Å^2
• Rotatable Bonds: 5