1-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 793387
• Molecular Formular: C22H30FN5O
• Molecular Mass: 399.5049032
• Monoisotopic Mass: 399.24343883
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(F)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H30FN5O/c1-3-28-20-8-7-18(24-15-16-5-4-6-17(23)13-16)14-19(20)21(25-28)22(29)27-11-9-26(2)10-12-27/h4-6,13,18,24H,3,7-12,14-15H2,1-2H3
• InChIKey: LWHINWUFSXJAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-(3-fluorobenzyl)-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9858559
• LogD (pH = 7.4): 0.45873424
• Log P: 2.3113792
• Molar Refractivity: 124.7042 cm^3
• Polarizability: 42.688496 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.81
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4