3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 395894
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C21H26N4O3/c1-23-19(15-7-3-5-9-17(15)22-23)21(27)25-13-11-24(12-14-25)20(26)16-8-4-6-10-18(16)28-2/h4,6,8,10H,3,5,7,9,11-14H2,1-2H3
• InChIKey: XJHNDEMCBZLALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7157118
• LogD (pH = 7.4): 1.7157857
• Log P: 1.7157867
• Molar Refractivity: 118.2241 cm^3
• Polarizability: 39.83172 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.15
• LOG S: -3.43
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3