1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 659343
• Molecular Formular: C16H23N5O4
• Molecular Mass: 349.38492
• Monoisotopic Mass: 349.17500424
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(CN(C(=O)c2nocc2)CC1)O
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC(C1)O)C(=O)c1nocc1)C
• InChI: InChI=1S/C16H23N5O4/c1-12-13(9-21(17-12)5-6-22)8-19-3-4-20(11-14(23)10-19)16(24)15-2-7-25-18-15/h2,7,9,14,22-23H,3-6,8,10-11H2,1H3
• InChIKey: PNSIIJMJIQMZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-4-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-(isoxazol-3-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444968
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3402593
• LogD (pH = 7.4): -1.2381324
• Log P: -1.1679801
• Molar Refractivity: 102.4122 cm^3
• Polarizability: 34.12882 Å^3
• Polar Surface Area: 107.86 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: -3.07
• LOG S: -0.44
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 5