methyl 4-{[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate

• ChemBase ID: 838978
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n1(c2c(cn1)C(NC(=O)CCCC(=O)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-14-10-15(2)12-16(11-14)24-19-7-4-6-18(17(19)13-22-24)23-20(25)8-5-9-21(26)27-3/h10-13,18H,4-9H2,1-3H3,(H,23,25)
• InChIKey: JFEBQFCURYDEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate
• IUPAC Traditional name: methyl 4-{[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}butanoate
• Synonyms: methyl 5-{[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1986532
• LogD (pH = 7.4): 3.198733
• Log P: 3.1987343
• Molar Refractivity: 104.896 cm^3
• Polarizability: 40.50946 Å^3
• Polar Surface Area: 73.22 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: 3.5
• LOG S: -6.21
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6