1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 676698
• Molecular Formular: C14H20N6O4
• Molecular Mass: 336.3464
• Monoisotopic Mass: 336.15460315
• SMILES: n1c(onc1COC)CN1CC(CN(C(=O)c2c[nH]nc2)CC1)O
• Canonical SMILES: COCc1noc(n1)CN1CCN(CC(C1)O)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C14H20N6O4/c1-23-9-12-17-13(24-18-12)8-19-2-3-20(7-11(21)6-19)14(22)10-4-15-16-5-10/h4-5,11,21H,2-3,6-9H2,1H3,(H,15,16)
• InChIKey: BIAPJIMNMQNCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1H-pyrazol-4-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.966371
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4807746
• LogD (pH = 7.4): -1.2839895
• Log P: -1.279613
• Molar Refractivity: 86.2633 cm^3
• Polarizability: 31.702724 Å^3
• Polar Surface Area: 120.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -1.85
• LOG S: -1.38
• Polar Surface Area: 120.61 Å^2
• Rotatable Bonds: 5