4-{5-[(1S)-1-amino-2-cyclohexylethyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase ID: 443824
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CCO)[C@H](CC1CCCCC1)N
• Canonical SMILES: OCCn1nc(nc1[C@H](CC1CCCCC1)N)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H27N5O2/c20-16(12-13-4-2-1-3-5-13)19-22-18(23-24(19)10-11-25)15-8-6-14(7-9-15)17(21)26/h6-9,13,16,25H,1-5,10-12,20H2,(H2,21,26)/t16-/m0/s1
• InChIKey: JHBMUQHBJGAPRX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(1S)-1-amino-2-cyclohexylethyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC Traditional name: 4-{5-[(1S)-1-amino-2-cyclohexylethyl]-1-(2-hydroxyethyl)-1,2,4-triazol-3-yl}benzamide
• Synonyms: 4-[5-[(1S)-1-amino-2-cyclohexylethyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.893273
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.66249114
• LogD (pH = 7.4): 1.056027
• Log P: 1.9488915
• Molar Refractivity: 122.886 cm^3
• Polarizability: 39.111397 Å^3
• Polar Surface Area: 120.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.35
• LOG S: -3.81
• Polar Surface Area: 120.05 Å^2
• Rotatable Bonds: 7