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

• ChemBase ID: 860218
• Molecular Formular: C17H21ClN4OS
• Molecular Mass: 364.89284
• Monoisotopic Mass: 364.11245999
• SMILES: n1(c(nnc1CCNC(=O)C1CCC1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4OS/c1-22-15(8-9-19-16(23)13-5-3-6-13)20-21-17(22)24-11-12-4-2-7-14(18)10-12/h2,4,7,10,13H,3,5-6,8-9,11H2,1H3,(H,19,23)
• InChIKey: SBSHNEGOHGKDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutanecarboxamide
• Synonyms: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1343117
• LogD (pH = 7.4): 3.1343656
• Log P: 3.1343663
• Molar Refractivity: 99.7683 cm^3
• Polarizability: 37.783054 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -5.96
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7