N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 608035
• Molecular Formular: C23H30FN5O
• Molecular Mass: 411.5156032
• Monoisotopic Mass: 411.24343883
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(F)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H30FN5O/c1-3-9-29-21-8-7-19(25-16-17-5-4-6-18(24)14-17)15-20(21)22(26-29)23(30)28-12-10-27(2)11-13-28/h3-6,14,19,25H,1,7-13,15-16H2,2H3
• InChIKey: QDOLJFSTMPPQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-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): -1.6102059
• LogD (pH = 7.4): 0.8354437
• Log P: 2.685821
• Molar Refractivity: 129.1183 cm^3
• Polarizability: 44.36185 Å^3
• Polar Surface Area: 53.4 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: 2.33
• LOG S: -4.0
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6