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

• ChemBase ID: 767946
• Molecular Formular: C25H26N6OS
• Molecular Mass: 458.57854
• Monoisotopic Mass: 458.18888048
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cn2nccc2)ccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2cccc(c2)Cn2cccn2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C25H26N6OS/c1-3-12-31-23(28-29-25(31)33-18-21-9-4-7-19(2)14-21)16-26-24(32)22-10-5-8-20(15-22)17-30-13-6-11-27-30/h3-11,13-15H,1,12,16-18H2,2H3,(H,26,32)
• InChIKey: KWGJTXOFFZMGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.319974
• LogD (pH = 7.4): 4.320121
• Log P: 4.3201227
• Molar Refractivity: 146.6543 cm^3
• Polarizability: 50.242767 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: 2.52
• LOG S: -7.66
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 10