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

• ChemBase ID: 396430
• Molecular Formular: C20H24F2N4O
• Molecular Mass: 374.4275664
• Monoisotopic Mass: 374.19181785
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(cc1)F)F)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccc(c(c1)F)F)C)N1CCCC1
• InChI: InChI=1S/C20H24F2N4O/c1-25-18-7-5-14(23-12-13-4-6-16(21)17(22)10-13)11-15(18)19(24-25)20(27)26-8-2-3-9-26/h4,6,10,14,23H,2-3,5,7-9,11-12H2,1H3
• InChIKey: NVEDSDOMIAVAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(3,4-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): -0.40413016
• LogD (pH = 7.4): 1.0308006
• Log P: 2.655951
• Molar Refractivity: 111.6629 cm^3
• Polarizability: 37.199738 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: 1.52
• LOG S: -5.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4