4-{1-cyclohexyl-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase ID: 596673
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nc(nn1C1CCCCC1)c1ccc(C(=O)N)cc1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1C1CCCCC1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H25N5O2/c20-17(26)12-6-8-13(9-7-12)18-22-19(16-10-15(25)11-21-16)24(23-18)14-4-2-1-3-5-14/h6-9,14-16,21,25H,1-5,10-11H2,(H2,20,26)/t15-,16+/m1/s1
• InChIKey: MBNMFQVBFCXIDL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858218
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9828277
• LogD (pH = 7.4): 0.77089715
• Log P: 1.6360878
• Molar Refractivity: 120.8184 cm^3
• Polarizability: 38.385647 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.29
• LOG S: -2.89
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 4