1-methyl-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 710935
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: c12c(nn(c1CCC(C2)N(CC(C)C)C)C)C(=O)NCc1sccc1
• Canonical SMILES: CC(CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)C)C
• InChI: InChI=1S/C19H28N4OS/c1-13(2)12-22(3)14-7-8-17-16(10-14)18(21-23(17)4)19(24)20-11-15-6-5-9-25-15/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H,20,24)
• InChIKey: STJJJXCMEWWQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[isobutyl(methyl)amino]-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14141652
• LogD (pH = 7.4): 1.0025682
• Log P: 3.281306
• Molar Refractivity: 114.7212 cm^3
• Polarizability: 39.04399 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -4.88
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5