5-{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile

• ChemBase ID: 697105
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(c([nH]nc1C)C)CN1CC(CN(C(=O)c2[nH]cc(c2)C#N)CC1)O
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N1CCN(CC(C1)O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N6O2/c1-11-15(12(2)21-20-11)10-22-3-4-23(9-14(24)8-22)17(25)16-5-13(6-18)7-19-16/h5,7,14,19,24H,3-4,8-10H2,1-2H3,(H,20,21)
• InChIKey: QJRFIDFLDFNQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile
• Synonyms: 5-({4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}carbonyl)-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.149513
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9191076
• LogD (pH = 7.4): -0.4787657
• Log P: -0.2964071
• Molar Refractivity: 95.3415 cm^3
• Polarizability: 35.137558 Å^3
• Polar Surface Area: 112.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.91
• LOG S: -2.5
• Polar Surface Area: 112.04 Å^2
• Rotatable Bonds: 3