1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase ID: 363555
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)c(cc(n2cnnc2)cc1)Cl
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(cc1Cl)n1cnnc1
• InChI: InChI=1S/C16H19ClN4O3/c17-14-8-12(21-10-18-19-11-21)2-3-13(14)15(23)20-6-1-4-16(24,9-22)5-7-20/h2-3,8,10-11,22,24H,1,4-7,9H2
• InChIKey: RZNVYSZJIZIZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC Traditional name: 1-[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]-4-(hydroxymethyl)azepan-4-ol
• Synonyms: 1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-4-(hydroxymethyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25305113
• LogD (pH = 7.4): -0.25291714
• Log P: -0.2529153
• Molar Refractivity: 102.45 cm^3
• Polarizability: 34.723164 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.31
• LOG S: -2.8
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3