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

• ChemBase ID: 640412
• Molecular Formular: C19H25ClN6OS
• Molecular Mass: 420.9594
• Monoisotopic Mass: 420.14990813
• SMILES: n1(c(nnc1SCCCO)CN(Cc1c(nn(c1)C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C19H25ClN6OS/c1-14-15(12-25(3)23-14)11-24(2)13-18-21-22-19(28-9-5-8-27)26(18)17-7-4-6-16(20)10-17/h4,6-7,10,12,27H,5,8-9,11,13H2,1-3H3
• InChIKey: CXOBLOYVVBMQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(3-chlorophenyl)-5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC Traditional name: 3-{[4-(3-chlorophenyl)-5-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• Synonyms: 3-[(4-(3-chlorophenyl)-5-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](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): 1.749928
• LogD (pH = 7.4): 2.2448783
• Log P: 2.2568169
• Molar Refractivity: 138.4437 cm^3
• Polarizability: 44.591976 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.8
• LOG S: -5.54
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 9