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

• ChemBase ID: 835770
• Molecular Formular: C25H27ClN6OS
• Molecular Mass: 495.03948
• Monoisotopic Mass: 494.16555819
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1C)C)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C25H27ClN6OS/c1-18-14-19(2)32(30-18)13-12-24(33)27-15-23-28-29-25(31(23)16-20-8-4-3-5-9-20)34-17-21-10-6-7-11-22(21)26/h3-11,14H,12-13,15-17H2,1-2H3,(H,27,33)
• InChIKey: KLSFPCQDYVZNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.719214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0647845
• LogD (pH = 7.4): 4.0678005
• Log P: 4.067841
• Molar Refractivity: 150.5242 cm^3
• Polarizability: 52.495052 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.93
• LOG S: -6.96
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 10