1-methyl-N-(2-phenylethyl)-5-[(propan-2-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 746400
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC(C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CC(NC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)22-16-9-10-18-17(13-16)19(23-24(18)3)20(25)21-12-11-15-7-5-4-6-8-15/h4-8,14,16,22H,9-13H2,1-3H3,(H,21,25)
• InChIKey: SVSFFCZXJJGLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(2-phenylethyl)-5-[(propan-2-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(isopropylamino)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(isopropylamino)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40415803
• LogD (pH = 7.4): 0.4414357
• Log P: 2.8031178
• Molar Refractivity: 112.7148 cm^3
• Polarizability: 38.548046 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -5.01
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5