N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 528928
• Molecular Formular: C23H29FN6OS
• Molecular Mass: 456.5793632
• Monoisotopic Mass: 456.2107588
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1)C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C23H29FN6OS/c1-17-11-13-29(28-17)14-12-22(31)25-15-21-26-27-23(32-16-18-5-3-2-4-6-18)30(21)20-9-7-19(24)8-10-20/h7-11,13,18H,2-6,12,14-16H2,1H3,(H,25,31)
• InChIKey: GMKJJGMHKYWUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.72114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7291427
• LogD (pH = 7.4): 3.7302167
• Log P: 3.7302322
• Molar Refractivity: 147.4028 cm^3
• Polarizability: 48.169422 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.49
• LOG S: -7.53
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 9