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

• ChemBase ID: 596246
• Molecular Formular: C24H37N5O
• Molecular Mass: 411.58348
• Monoisotopic Mass: 411.29981083
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCC1=CCCCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCC1=CCCCC1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H37N5O/c1-3-13-29-22-10-9-20(25-12-11-19-7-5-4-6-8-19)18-21(22)23(26-29)24(30)28-16-14-27(2)15-17-28/h3,7,20,25H,1,4-6,8-18H2,2H3
• InChIKey: NPZJFIZOOJAKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)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-(cyclohex-1-en-1-yl)ethyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-[2-(1-cyclohexen-1-yl)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): -1.5015852
• LogD (pH = 7.4): 0.45066452
• Log P: 2.8939648
• Molar Refractivity: 135.5623 cm^3
• Polarizability: 47.038227 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: 2.85
• LOG S: -4.32
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7