(1S)-1-[1-(2,5-dichlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine

• ChemBase ID: 850550
• Molecular Formular: C14H14Cl2N6
• Molecular Mass: 337.20716
• Monoisotopic Mass: 336.06569984
• SMILES: n1(c(nc(n1)C)[C@H](Cc1nc[nH]c1)N)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1nc(nc1[C@H](Cc1c[nH]cn1)N)C)Cl
• InChI: InChI=1S/C14H14Cl2N6/c1-8-20-14(12(17)5-10-6-18-7-19-10)22(21-8)13-4-9(15)2-3-11(13)16/h2-4,6-7,12H,5,17H2,1H3,(H,18,19)/t12-/m0/s1
• InChIKey: LODXUSNADIWRPL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[1-(2,5-dichlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-4-yl)ethanamine
• Synonyms: (1S)-1-[1-(2,5-dichlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.331789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6532074
• LogD (pH = 7.4): 1.6310233
• Log P: 2.3282723
• Molar Refractivity: 87.1181 cm^3
• Polarizability: 33.60388 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -2.39
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 4