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

• ChemBase ID: 476705
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccccn2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C20H21N5OS/c1-3-11-25-18(13-22-19(26)17-9-4-5-10-21-17)23-24-20(25)27-14-16-8-6-7-15(2)12-16/h3-10,12H,1,11,13-14H2,2H3,(H,22,26)
• InChIKey: AOPWKIGTMUVAPQ-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]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
• Synonyms: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.398917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3359249
• LogD (pH = 7.4): 3.335967
• Log P: 3.3359675
• Molar Refractivity: 110.6094 cm^3
• Polarizability: 41.189606 Å^3
• Polar Surface Area: 72.7 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: 2.44
• LOG S: -6.06
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8