5-(benzylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 549870
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C22H26N4O2/c1-25(15-18-9-6-12-28-18)22(27)21-19-13-17(10-11-20(19)26(2)24-21)23-14-16-7-4-3-5-8-16/h3-9,12,17,23H,10-11,13-15H2,1-2H3
• InChIKey: DCLHEIADKKUVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(benzylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(benzylamino)-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): -0.41530773
• LogD (pH = 7.4): 0.7203952
• Log P: 2.7494695
• Molar Refractivity: 120.6926 cm^3
• Polarizability: 41.318188 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: 2.04
• LOG S: -4.29
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6