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

• ChemBase ID: 819446
• Molecular Formular: C21H29FN4S
• Molecular Mass: 388.5451632
• Monoisotopic Mass: 388.20969617
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(CC1CCCCC1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(CC1CCCCC1)C
• InChI: InChI=1S/C21H29FN4S/c1-3-12-26-20(15-25(2)14-17-8-5-4-6-9-17)23-24-21(26)27-16-18-10-7-11-19(22)13-18/h3,7,10-11,13,17H,1,4-6,8-9,12,14-16H2,2H3
• InChIKey: SPOFWJCMXLQGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 4
• H Donor: 0
• Log P: 4.28
• LOG S: -5.63
• Polar Surface Area: 33.95 Å^2

JChem

• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.124045
• LogD (pH = 7.4): 4.7344
• Log P: 5.053961
• Molar Refractivity: 114.0135 cm^3
• Polarizability: 43.070133 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 9