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

• ChemBase ID: 556333
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCc1ncccc1)C
• Canonical SMILES: O=C(C1CCC1)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C15H19N5OS/c1-20-13(9-17-14(21)11-5-4-6-11)18-19-15(20)22-10-12-7-2-3-8-16-12/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,17,21)
• InChIKey: YDMSTCDCLCGOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.901749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92573744
• LogD (pH = 7.4): 0.94924253
• Log P: 0.9495524
• Molar Refractivity: 87.6834 cm^3
• Polarizability: 33.175304 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -4.16
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6