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

• ChemBase ID: 600280
• Molecular Formular: C23H27ClN4O2
• Molecular Mass: 426.93908
• Monoisotopic Mass: 426.1822538
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1c(Cl)cccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1ccccc1Cl)CC2)C)N(Cc1ccco1)C
• InChI: InChI=1S/C23H27ClN4O2/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: XMUVDOHRSIUOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-chlorophenyl)ethyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[2-(2-chlorophenyl)ethyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-{[2-(2-chlorophenyl)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): 0.44332224
• LogD (pH = 7.4): 1.3668917
• Log P: 3.6421754
• Molar Refractivity: 130.2524 cm^3
• Polarizability: 44.962322 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: 2.67
• LOG S: -5.09
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7