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

• ChemBase ID: 596217
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CC(CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C19H33N5O2/c1-14(2)13-21-15-4-5-17-16(12-15)18(22-23(17)3)19(25)20-6-7-24-8-10-26-11-9-24/h14-15,21H,4-13H2,1-3H3,(H,20,25)
• InChIKey: IHVCJAWUHRXHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6626484
• LogD (pH = 7.4): -1.496381
• Log P: 1.0610478
• Molar Refractivity: 115.0176 cm^3
• Polarizability: 39.660786 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.41
• LOG S: -2.64
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6