(3S)-3-{[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]amino}azepan-2-one

• ChemBase ID: 382109
• Molecular Formular: C15H16ClN5O
• Molecular Mass: 317.77344
• Monoisotopic Mass: 317.10433784
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1nncc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN5O/c16-11-6-4-10(5-7-11)13-9-18-21-15(20-13)19-12-3-1-2-8-17-14(12)22/h4-7,9,12H,1-3,8H2,(H,17,22)(H,19,20,21)/t12-/m0/s1
• InChIKey: GZJAFKXYLPOJFV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]amino}azepan-2-one
• IUPAC Traditional name: (3S)-3-{[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]amino}azepan-2-one
• Synonyms: (3S)-3-{[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]amino}-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.620527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8155439
• LogD (pH = 7.4): 1.8131949
• Log P: 1.8156892
• Molar Refractivity: 86.9852 cm^3
• Polarizability: 33.149605 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -2.94
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 3