2-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 500217
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-24-21(19-11-5-6-12-20(19)23-24)22(27)26-16-14-25(15-17-26)13-7-10-18-8-3-2-4-9-18/h2-4,7-10H,5-6,11-17H2,1H3/b10-7+
• InChIKey: NVPDYACQANIOKK-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 2-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-4,5,6,7-tetrahydroindazole
• Synonyms: 2-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2046294
• LogD (pH = 7.4): 3.0882201
• Log P: 3.126778
• Molar Refractivity: 121.7504 cm^3
• Polarizability: 41.3351 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -3.57
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4