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

• ChemBase ID: 496406
• Molecular Formular: C22H24F2N4O2
• Molecular Mass: 414.4483664
• Monoisotopic Mass: 414.18673247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(cc(cc1)F)F)C(=O)N(Cc1occc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C22H24F2N4O2/c1-27(13-17-4-3-9-30-17)22(29)21-18-11-16(7-8-20(18)28(2)26-21)25-12-14-5-6-15(23)10-19(14)24/h3-6,9-10,16,25H,7-8,11-13H2,1-2H3
• InChIKey: AQORBUAPRGGQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,4-difluorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2,4-difluorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorobenzyl)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): 0.18954141
• LogD (pH = 7.4): 1.8425443
• Log P: 3.0348732
• Molar Refractivity: 121.1254 cm^3
• Polarizability: 40.723953 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: 2.32
• LOG S: -5.79
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6