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

• ChemBase ID: 594785
• Molecular Formular: C22H28N6O2S
• Molecular Mass: 440.56172
• Monoisotopic Mass: 440.19944517
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1)C)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C22H28N6O2S/c1-17-9-11-27(26-17)12-10-21(29)23-14-20-24-25-22(31-16-19-8-5-13-30-19)28(20)15-18-6-3-2-4-7-18/h2-4,6-7,9,11,19H,5,8,10,12-16H2,1H3,(H,23,29)
• InChIKey: NJDZGRYUFRUKAW-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-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2508135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8013422
• LogD (pH = 7.4): 1.802429
• Log P: 1.8024434
• Molar Refractivity: 134.3658 cm^3
• Polarizability: 46.613655 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.6
• LOG S: -5.21
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 10