N-benzyl-N-butyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 661091
• Molecular Formular: C27H39N5O
• Molecular Mass: 449.63146
• Monoisotopic Mass: 449.31546089
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1ccccc1)CCCC)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccccc1)CCCC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C27H39N5O/c1-4-6-15-31(21-22-10-8-7-9-11-22)23-12-13-25-24(20-23)26(28-32(25)14-5-2)27(33)30-18-16-29(3)17-19-30/h5,7-11,23H,2,4,6,12-21H2,1,3H3
• InChIKey: VUPLMHBOHJBDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-butyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-benzyl-N-butyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-benzyl-N-butyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.11
• LOG S: -3.95
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 148.0702 cm^3
• Polarizability: 52.086185 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37842625
• LogD (pH = 7.4): 1.7830386
• Log P: 4.250066