1,3-dimethyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 647924
• Molecular Formular: C20H24N6OS
• Molecular Mass: 396.50916
• Monoisotopic Mass: 396.17323042
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1n(c(nn1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2cc(nn2C)C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C20H24N6OS/c1-5-9-26-18(12-21-19(27)17-11-15(3)24-25(17)4)22-23-20(26)28-13-16-8-6-7-14(2)10-16/h5-8,10-11H,1,9,12-13H2,2-4H3,(H,21,27)
• InChIKey: RYBNHLHNMPHWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]pyrazole-3-carboxamide
• Synonyms: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.275274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6468716
• LogD (pH = 7.4): 2.6470191
• Log P: 2.647021
• Molar Refractivity: 126.5107 cm^3
• Polarizability: 42.42571 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -7.08
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8