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

• ChemBase ID: 455402
• Molecular Formular: C18H25ClN4OS
• Molecular Mass: 380.9353
• Monoisotopic Mass: 380.14376012
• SMILES: n1(c(nnc1SCCCO)CN(C/C(=C/C)/C)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(C/C(=C/C)/C)C
• InChI: InChI=1S/C18H25ClN4OS/c1-4-14(2)12-22(3)13-17-20-21-18(25-10-6-9-24)23(17)16-8-5-7-15(19)11-16/h4-5,7-8,11,24H,6,9-10,12-13H2,1-3H3/b14-4+
• InChIKey: MUGPUAJZVCIBCP-LNKIKWGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.946525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1652927
• LogD (pH = 7.4): 3.2647045
• Log P: 3.3343596
• Molar Refractivity: 119.4544 cm^3
• Polarizability: 41.785965 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.54
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 9