N-{[4-(prop-2-en-1-yl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase ID: 490277
• Molecular Formular: C20H24F3N5OS
• Molecular Mass: 439.4976696
• Monoisotopic Mass: 439.16536607
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCCN1CCCC1)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCCN1CCCC1
• InChI: InChI=1S/C20H24F3N5OS/c1-2-9-28-17(25-26-19(28)30-13-12-27-10-5-6-11-27)14-24-18(29)15-7-3-4-8-16(15)20(21,22)23/h2-4,7-8H,1,5-6,9-14H2,(H,24,29)
• InChIKey: QVWPCKVUJMROGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(prop-2-en-1-yl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[4-(prop-2-en-1-yl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
• Synonyms: N-[(4-allyl-5-{[2-(1-pyrrolidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24227989
• LogD (pH = 7.4): 2.0012226
• Log P: 3.0762782
• Molar Refractivity: 115.1723 cm^3
• Polarizability: 41.79723 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -5.22
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9