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

• ChemBase ID: 680904
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2CCC2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C18H25N5OS/c1-13(2)11-23-16(10-20-17(24)15-4-3-5-15)21-22-18(23)25-12-14-6-8-19-9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,20,24)
• InChIKey: YCPIVCOTFJUFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1428385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2080314
• LogD (pH = 7.4): 2.3182795
• Log P: 2.3199396
• Molar Refractivity: 101.8514 cm^3
• Polarizability: 38.687668 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: 0.56
• LOG S: -4.14
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7