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

• ChemBase ID: 457406
• Molecular Formular: C27H30N6O2S
• Molecular Mass: 502.6311
• Monoisotopic Mass: 502.21509523
• SMILES: n1(c(nnc1CNC(=O)c1cc(n2nc(cc2C)C)ccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C27H30N6O2S/c1-19-14-20(2)33(31-19)23-11-6-10-22(15-23)26(34)28-16-25-29-30-27(36-18-24-12-7-13-35-24)32(25)17-21-8-4-3-5-9-21/h3-6,8-11,14-15,24H,7,12-13,16-18H2,1-2H3,(H,28,34)
• InChIKey: RDIFQUXNSDYFGM-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)-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.98732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6012099
• LogD (pH = 7.4): 3.602533
• Log P: 3.60255
• Molar Refractivity: 145.446 cm^3
• Polarizability: 54.729336 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.85
• LOG S: -7.6
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 9