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

• ChemBase ID: 409084
• Molecular Formular: C24H27N7OS
• Molecular Mass: 461.58248
• Monoisotopic Mass: 461.19977952
• SMILES: n1(c(nnc1CCNC(=O)c1cc(Cn2nc(cc2C)C)ccc1)SCc1ncccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C24H27N7OS/c1-17-13-18(2)31(29-17)15-19-7-6-8-20(14-19)23(32)26-12-10-22-27-28-24(30(22)3)33-16-21-9-4-5-11-25-21/h4-9,11,13-14H,10,12,15-16H2,1-3H3,(H,26,32)
• InChIKey: FRPWIRXWDZACDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC Traditional name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• Synonyms: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2730315
• LogD (pH = 7.4): 2.2992954
• Log P: 2.2996395
• Molar Refractivity: 144.3103 cm^3
• Polarizability: 49.42955 Å^3
• Polar Surface Area: 90.52 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: 0.14
• LOG S: -8.12
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 9