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

• ChemBase ID: 549485
• Molecular Formular: C24H32ClN5O
• Molecular Mass: 441.99678
• Monoisotopic Mass: 441.22953835
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1ccc(Cl)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccc(cc1)Cl)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H32ClN5O/c1-3-12-30-22-9-8-20(26-11-10-18-4-6-19(25)7-5-18)17-21(22)23(27-30)24(31)29-15-13-28(2)14-16-29/h3-7,20,26H,1,8-17H2,2H3
• InChIKey: ACBBRJFILUGUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-[2-(4-chlorophenyl)ethyl]-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): -0.9586247
• LogD (pH = 7.4): 1.004974
• Log P: 3.4358249
• Molar Refractivity: 138.4617 cm^3
• Polarizability: 48.3324 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -4.79
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7