5-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 836995
• Molecular Formular: C23H26F2N4O2
• Molecular Mass: 428.4749464
• Monoisotopic Mass: 428.20238253
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(c(ccc1F)C)F)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1c(F)ccc(c1F)C)CC2)C)N(Cc1ccco1)C
• InChI: InChI=1S/C23H26F2N4O2/c1-14-6-8-19(24)18(21(14)25)12-26-15-7-9-20-17(11-15)22(27-29(20)3)23(30)28(2)13-16-5-4-10-31-16/h4-6,8,10,15,26H,7,9,11-13H2,1-3H3
• InChIKey: DBDVVXSLBXLNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(2,6-difluoro-3-methylbenzyl)amino]-N-(2-furylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99456495
• LogD (pH = 7.4): 2.726804
• Log P: 3.5482948
• Molar Refractivity: 126.1666 cm^3
• Polarizability: 42.480614 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -5.23
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6