N-[(4-fluorophenyl)methyl]-1-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 781037
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(COC1)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(C)COC1)CC2)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c1-21(12-28-13-21)11-24-16-7-8-18-17(9-16)19(25-26(18)2)20(27)23-10-14-3-5-15(22)6-4-14/h3-6,16,24H,7-13H2,1-2H3,(H,23,27)
• InChIKey: NLYSDIXCPACFDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-1-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-1-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(4-fluorobenzyl)-1-methyl-5-{[(3-methyl-3-oxetanyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0837487
• LogD (pH = 7.4): -0.092301056
• Log P: 2.1062407
• Molar Refractivity: 117.1904 cm^3
• Polarizability: 40.03763 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -4.91
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6