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

• ChemBase ID: 509315
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c12c(nn(c1CCC(C2)N(CC(C)C)C)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CC(CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(o1)C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)12-23(4)15-7-9-18-17(10-15)19(22-24(18)5)20(25)21-11-16-8-6-14(3)26-16/h6,8,13,15H,7,9-12H2,1-5H3,(H,21,25)
• InChIKey: TXEMIUIVEDIKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79448724
• LogD (pH = 7.4): 0.34950998
• Log P: 2.6282327
• Molar Refractivity: 115.3719 cm^3
• Polarizability: 39.022343 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -4.76
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5