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

• ChemBase ID: 399764
• Molecular Formular: C24H27FN4O2
• Molecular Mass: 422.4951832
• Monoisotopic Mass: 422.21180434
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(cc1)OC)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C24H27FN4O2/c1-29-22-12-9-19(26-14-17-5-10-20(31-2)11-6-17)13-21(22)23(28-29)24(30)27-15-16-3-7-18(25)8-4-16/h3-8,10-11,19,26H,9,12-15H2,1-2H3,(H,27,30)
• InChIKey: HUQCHUVXQXICBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30156687
• LogD (pH = 7.4): 1.504553
• Log P: 3.4505775
• Molar Refractivity: 130.0846 cm^3
• Polarizability: 44.790306 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.61
• LOG S: -5.81
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6