4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase ID: 751174
• Molecular Formular: C27H30N6OS
• Molecular Mass: 486.6317
• Monoisotopic Mass: 486.22018061
• SMILES: n1(c(nnc1CNC(=O)c1ccc(Cn2nc(cc2C)C)cc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(cc2)Cn2nc(cc2C)C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C27H30N6OS/c1-5-13-32-25(29-30-27(32)35-18-23-8-6-7-19(2)14-23)16-28-26(34)24-11-9-22(10-12-24)17-33-21(4)15-20(3)31-33/h5-12,14-15H,1,13,16-18H2,2-4H3,(H,28,34)
• InChIKey: NMYYCZFRJHIEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]benzamide
• Synonyms: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6482606
• LogD (pH = 7.4): 4.651019
• Log P: 4.6510544
• Molar Refractivity: 156.3955 cm^3
• Polarizability: 53.767483 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -8.78
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 10