(2S)-4-methyl-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-1,2,3-triazol-1-yl]pentanamide

• ChemBase ID: 708208
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: n1(nnc(c2nc3c(s2)CCCC3)c1)[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](n1nnc(c1)c1nc2c(s1)CCCC2)C(=O)N)C
• InChI: InChI=1S/C15H21N5OS/c1-9(2)7-12(14(16)21)20-8-11(18-19-20)15-17-10-5-3-4-6-13(10)22-15/h8-9,12H,3-7H2,1-2H3,(H2,16,21)/t12-/m0/s1
• InChIKey: UXZRSNMRZWTKRT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-1,2,3-triazol-1-yl]pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3-triazol-1-yl]pentanamide
• Synonyms: (2S)-4-methyl-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-1,2,3-triazol-1-yl]pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.526529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0421185
• LogD (pH = 7.4): 3.0421674
• Log P: 3.0421681
• Molar Refractivity: 106.3272 cm^3
• Polarizability: 33.093143 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -3.9
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 5