N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 550706
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: n1(c(nnc1CNC(=O)c1[nH]nc2c1CCCC2)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H22N6OS/c1-12-7-3-6-10-15(12)25-16(22-24-19(25)27-2)11-20-18(26)17-13-8-4-5-9-14(13)21-23-17/h3,6-7,10H,4-5,8-9,11H2,1-2H3,(H,20,26)(H,21,23)
• InChIKey: ZLVIMKYFXGDHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.412656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.024038
• LogD (pH = 7.4): 3.0241158
• Log P: 3.0241585
• Molar Refractivity: 120.034 cm^3
• Polarizability: 40.77609 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.8
• LOG S: -6.15
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4