2-[5-(4-ethylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 678295
• Molecular Formular: C24H33N5O
• Molecular Mass: 407.55172
• Monoisotopic Mass: 407.2685107
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(CC1)CC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H33N5O/c1-3-27-12-14-28(15-13-27)20-8-9-22-21(16-20)23(25-26(22)2)24(30)29-11-10-18-6-4-5-7-19(18)17-29/h4-7,20H,3,8-17H2,1-2H3
• InChIKey: IRPVTODGKAOMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-ethylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[5-(4-ethylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[5-(4-ethyl-1-piperazinyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1786604
• LogD (pH = 7.4): 1.5895567
• Log P: 2.5916138
• Molar Refractivity: 133.0921 cm^3
• Polarizability: 45.97917 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -3.24
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 2