N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide

• ChemBase ID: 439652
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SCc1ncccc1)C
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C18H25N5OS/c1-23-16(10-12-20-17(24)14-7-3-2-4-8-14)21-22-18(23)25-13-15-9-5-6-11-19-15/h5-6,9,11,14H,2-4,7-8,10,12-13H2,1H3,(H,20,24)
• InChIKey: XIDWTFTYKDMQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide
• Synonyms: N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.158937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0518625
• LogD (pH = 7.4): 2.0753934
• Log P: 2.0757024
• Molar Refractivity: 101.5848 cm^3
• Polarizability: 38.68992 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -5.45
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7