N-[(2,4-difluorophenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 405494
• Molecular Formular: C20H24F2N4O
• Molecular Mass: 374.4275664
• Monoisotopic Mass: 374.19181785
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(cc(cc1)F)F)C(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24F2N4O/c1-25-18-7-6-15(23-12-13-4-5-14(21)10-17(13)22)11-16(18)19(24-25)20(27)26-8-2-3-9-26/h4-5,10,15,23H,2-3,6-9,11-12H2,1H3
• InChIKey: PLGMDELZLFDPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-difluorophenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(2,4-difluorophenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(2,4-difluorobenzyl)-1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18939595
• LogD (pH = 7.4): 1.4635986
• Log P: 2.655951
• Molar Refractivity: 111.6629 cm^3
• Polarizability: 37.201702 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -5.15
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4