N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 749087
• Molecular Formular: C25H26N6O2S
• Molecular Mass: 474.57794
• Monoisotopic Mass: 474.1837951
• SMILES: n1(c(nnc1CNC(=O)c1c(n2nccc2)cccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C25H26N6O2S/c32-24(21-11-4-5-12-22(21)31-14-7-13-27-31)26-16-23-28-29-25(34-18-20-10-6-15-33-20)30(23)17-19-8-2-1-3-9-19/h1-5,7-9,11-14,20H,6,10,15-18H2,(H,26,32)
• InChIKey: IVZAIFDZCSISQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-(pyrazol-1-yl)benzamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.939389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.271536
• LogD (pH = 7.4): 3.2716174
• Log P: 3.2716186
• Molar Refractivity: 135.7048 cm^3
• Polarizability: 51.21049 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.36
• LOG S: -6.49
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 9