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

• ChemBase ID: 370070
• Molecular Formular: C23H27FN4O2
• Molecular Mass: 410.4844832
• Monoisotopic Mass: 410.21180434
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1c(F)cccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1ccccc1F)CC2)C)N(Cc1ccco1)C
• InChI: InChI=1S/C23H27FN4O2/c1-27(15-18-7-5-13-30-18)23(29)22-19-14-17(9-10-21(19)28(2)26-22)25-12-11-16-6-3-4-8-20(16)24/h3-8,13,17,25H,9-12,14-15H2,1-2H3
• InChIKey: HASGEQOIOMWPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-fluorophenyl)ethyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[2-(2-fluorophenyl)ethyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-{[2-(2-fluorophenyl)ethyl]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): -0.009364051
• LogD (pH = 7.4): 0.9806289
• Log P: 3.1808326
• Molar Refractivity: 125.664 cm^3
• Polarizability: 42.76489 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -4.89
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7