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

• ChemBase ID: 530138
• Molecular Formular: C22H23ClN4O2S
• Molecular Mass: 442.96162
• Monoisotopic Mass: 442.12302468
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cl)ccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C22H23ClN4O2S/c23-18-9-4-8-17(12-18)21(28)24-13-20-25-26-22(30-15-19-10-5-11-29-19)27(20)14-16-6-2-1-3-7-16/h1-4,6-9,12,19H,5,10-11,13-15H2,(H,24,28)
• InChIKey: YWXLPIOGOQYCTN-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-chlorobenzamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-chlorobenzamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7898185
• LogD (pH = 7.4): 3.7898443
• Log P: 3.7898448
• Molar Refractivity: 122.1479 cm^3
• Polarizability: 46.010326 Å^3
• Polar Surface Area: 69.04 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: 2.7
• LOG S: -6.15
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8