3-{[4-(3-chlorophenyl)-5-({[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl](methyl)amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol

• ChemBase ID: 331030
• Molecular Formular: C23H27ClN4O2S
• Molecular Mass: 459.00408
• Monoisotopic Mass: 458.1543248
• SMILES: n1(c(nnc1SCCCO)CN(C/C=C/c1c(OC)cccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(C/C=C/c1ccccc1OC)C
• InChI: InChI=1S/C23H27ClN4O2S/c1-27(13-6-9-18-8-3-4-12-21(18)30-2)17-22-25-26-23(31-15-7-14-29)28(22)20-11-5-10-19(24)16-20/h3-6,8-12,16,29H,7,13-15,17H2,1-2H3/b9-6+
• InChIKey: WVIXESKGBFYXKC-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(3-chlorophenyl)-5-({[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl](methyl)amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC Traditional name: 3-{[4-(3-chlorophenyl)-5-({[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl](methyl)amino}methyl)-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• Synonyms: 3-[(4-(3-chlorophenyl)-5-{[[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl](methyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.946525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2814329
• LogD (pH = 7.4): 4.116185
• Log P: 4.149831
• Molar Refractivity: 141.7306 cm^3
• Polarizability: 50.29044 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.43
• LOG S: -5.91
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 10