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

• ChemBase ID: 450065
• Molecular Formular: C24H27ClN6OS
• Molecular Mass: 483.02878
• Monoisotopic Mass: 482.16555819
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(Cc1c(n(nc1)C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCc1cccc(c1)Cl)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C24H27ClN6OS/c1-17-19(13-26-30(17)3)14-29(2)15-23-27-28-24(33-16-18-7-5-8-20(25)11-18)31(23)21-9-6-10-22(12-21)32-4/h5-13H,14-16H2,1-4H3
• InChIKey: BTFRTRFGRQKMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl][(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC Traditional name: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl][(1,5-dimethylpyrazol-4-yl)methyl]methylamine
• Synonyms: 1-[5-[(3-chlorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9921951
• LogD (pH = 7.4): 4.5090876
• Log P: 4.521952
• Molar Refractivity: 158.92 cm^3
• Polarizability: 52.390972 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.02
• LOG S: -6.09
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 8