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

• ChemBase ID: 465451
• Molecular Formular: C19H24N6OS
• Molecular Mass: 384.49846
• Monoisotopic Mass: 384.17323042
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1C)C)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C19H24N6OS/c1-14-11-15(2)25(23-14)10-9-18(26)20-12-17-21-22-19(27-3)24(17)13-16-7-5-4-6-8-16/h4-8,11H,9-10,12-13H2,1-3H3,(H,20,26)
• InChIKey: ZIXCENVTWMIRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)propanamide
• Synonyms: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.25896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8400424
• LogD (pH = 7.4): 1.8430619
• Log P: 1.843101
• Molar Refractivity: 121.0576 cm^3
• Polarizability: 41.03632 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -4.6
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7