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

• ChemBase ID: 728219
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1oc(cc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: Cc1ccc(o1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c1-15-3-5-17(29-15)14-23-16-4-6-19-18(13-16)20(24-25(19)2)21(27)22-7-8-26-9-11-28-12-10-26/h3,5,16,23H,4,6-14H2,1-2H3,(H,22,27)
• InChIKey: SQMPSQBKPCVFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3455894
• LogD (pH = 7.4): -0.13292515
• Log P: 0.8010256
• Molar Refractivity: 123.4266 cm^3
• Polarizability: 42.377148 Å^3
• Polar Surface Area: 84.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.66
• LOG S: -3.13
• Polar Surface Area: 84.56 Å^2
• Rotatable Bonds: 7