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

• ChemBase ID: 750782
• Molecular Formular: C24H34FN5O2
• Molecular Mass: 443.5574632
• Monoisotopic Mass: 443.26965357
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(NCC(N1CCOCC1)(C)C)CC2)C
• InChI: InChI=1S/C24H34FN5O2/c1-24(2,30-10-12-32-13-11-30)16-27-19-8-9-21-20(14-19)22(28-29(21)3)23(31)26-15-17-4-6-18(25)7-5-17/h4-7,19,27H,8-16H2,1-3H3,(H,26,31)
• InChIKey: DPGXBSVAZVIEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272026
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92323834
• LogD (pH = 7.4): 0.14427884
• Log P: 2.3810713
• Molar Refractivity: 135.1594 cm^3
• Polarizability: 47.074017 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: 2.85
• LOG S: -4.2
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7