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

• ChemBase ID: 858856
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(nnc1CNC(=O)C1CC1)SCc1ccncc1)C
• InChI: InChI=1S/C17H23N5OS/c1-12(2)10-22-15(9-19-16(23)14-3-4-14)20-21-17(22)24-11-13-5-7-18-8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,19,23)
• InChIKey: QLTPTKAHIBXTMT-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}cyclopropanecarboxamide
• IUPAC Traditional name: N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide
• Synonyms: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.081649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7634629
• LogD (pH = 7.4): 1.8737108
• Log P: 1.875371
• Molar Refractivity: 97.2504 cm^3
• Polarizability: 36.84897 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: 0.0
• LOG S: -3.85
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7