N-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 788662
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCCSC)C(=O)NC
• Canonical SMILES: CSCCNC1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC
• InChI: InChI=1S/C20H28N4OS/c1-21-20(25)19-17-14-16(22-11-13-26-2)8-9-18(17)24(23-19)12-10-15-6-4-3-5-7-15/h3-7,16,22H,8-14H2,1-2H3,(H,21,25)
• InChIKey: AUTDQLZGFZAVTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32687956
• LogD (pH = 7.4): 0.87621105
• Log P: 2.822104
• Molar Refractivity: 120.6733 cm^3
• Polarizability: 41.530396 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -5.18
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7