[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 637719
• Molecular Formular: C23H25FN6S
• Molecular Mass: 436.5482032
• Monoisotopic Mass: 436.18454405
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1nc2c(n1C)cccc2)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C23H25FN6S/c1-4-12-30-22(26-27-23(30)31-16-17-8-7-9-18(24)13-17)15-28(2)14-21-25-19-10-5-6-11-20(19)29(21)3/h4-11,13H,1,12,14-16H2,2-3H3
• InChIKey: WZAFEOOCNHJTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.067085
• LogD (pH = 7.4): 4.244427
• Log P: 4.2472515
• Molar Refractivity: 126.0153 cm^3
• Polarizability: 48.422295 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.45
• LOG S: -6.05
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 9