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

• ChemBase ID: 847535
• Molecular Formular: C22H22N4O3S
• Molecular Mass: 422.50008
• Monoisotopic Mass: 422.14126158
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C22H22N4O3S/c1-3-9-26-20(24-25-22(26)30-13-16-6-4-5-15(2)10-16)12-23-21(27)17-7-8-18-19(11-17)29-14-28-18/h3-8,10-11H,1,9,12-14H2,2H3,(H,23,27)
• InChIKey: AWYTVMMCABREHP-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]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7909973
• LogD (pH = 7.4): 3.7910228
• Log P: 3.791023
• Molar Refractivity: 118.9052 cm^3
• Polarizability: 44.55386 Å^3
• Polar Surface Area: 78.27 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: 2.62
• LOG S: -5.9
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8