N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]acetamide

• ChemBase ID: 824513
• Molecular Formular: C15H24N8O2
• Molecular Mass: 348.40346
• Monoisotopic Mass: 348.20222205
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN1CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1c[nH]nn1)CC(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C15H24N8O2/c1-11-14(6-17-21(11)2)18-15(25)10-23-4-3-22(8-13(24)9-23)7-12-5-16-20-19-12/h5-6,13,24H,3-4,7-10H2,1-2H3,(H,18,25)(H,16,19,20)
• InChIKey: ZOSUTEXZKZWIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]acetamide
• IUPAC Traditional name: N-(1,5-dimethylpyrazol-4-yl)-2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]acetamide
• Synonyms: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8201
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4428105
• LogD (pH = 7.4): -1.4021758
• Log P: -1.3240862
• Molar Refractivity: 106.5505 cm^3
• Polarizability: 35.131676 Å^3
• Polar Surface Area: 115.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.69
• LOG S: -2.46
• Polar Surface Area: 115.2 Å^2
• Rotatable Bonds: 5