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

• ChemBase ID: 604160
• Molecular Formular: C24H29N5OS
• Molecular Mass: 435.58496
• Monoisotopic Mass: 435.20928157
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccccc2)CCCCC1)SCc1ncccc1)C
• Canonical SMILES: Cn1c(CCNC(=O)C2(CCCCC2)c2ccccc2)nnc1SCc1ccccn1
• InChI: InChI=1S/C24H29N5OS/c1-29-21(27-28-23(29)31-18-20-12-6-9-16-25-20)13-17-26-22(30)24(14-7-3-8-15-24)19-10-4-2-5-11-19/h2,4-6,9-12,16H,3,7-8,13-15,17-18H2,1H3,(H,26,30)
• InChIKey: FZVGSLXEBHIKDE-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)-1-phenylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide
• Synonyms: N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7416809
• LogD (pH = 7.4): 3.7652118
• Log P: 3.7655208
• Molar Refractivity: 126.1808 cm^3
• Polarizability: 48.27678 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -7.2
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8