1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol

• ChemBase ID: 340072
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: c1(C(=O)N2CC(CN(CC2)C2CCOCC2)O)n[nH]nc1C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1n[nH]nc1C)C1CCOCC1
• InChI: InChI=1S/C14H23N5O3/c1-10-13(16-17-15-10)14(21)19-5-4-18(8-12(20)9-19)11-2-6-22-7-3-11/h11-12,20H,2-9H2,1H3,(H,15,16,17)
• InChIKey: UJTHYYRRFHIRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• Synonyms: 1-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3551445
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.934234
• LogD (pH = 7.4): -2.1796892
• Log P: -1.7028713
• Molar Refractivity: 82.2534 cm^3
• Polarizability: 30.745806 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.45
• LOG S: -2.38
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 2