(2S)-2-[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide

• ChemBase ID: 659913
• Molecular Formular: C14H16Cl2N4O
• Molecular Mass: 327.20904
• Monoisotopic Mass: 326.07011651
• SMILES: n1(nnc(c1)c1c(c(Cl)ccc1)Cl)[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](n1nnc(c1)c1cccc(c1Cl)Cl)C(=O)N)C
• InChI: InChI=1S/C14H16Cl2N4O/c1-8(2)6-12(14(17)21)20-7-11(18-19-20)9-4-3-5-10(15)13(9)16/h3-5,7-8,12H,6H2,1-2H3,(H2,17,21)/t12-/m0/s1
• InChIKey: RCHYJYFQSUYSPR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-[4-(2,3-dichlorophenyl)-1,2,3-triazol-1-yl]-4-methylpentanamide
• Synonyms: (2S)-2-[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7553093
• LogD (pH = 7.4): 3.7553103
• Log P: 3.75531
• Molar Refractivity: 93.7665 cm^3
• Polarizability: 33.267353 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.93
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5