N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 537160
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)c1c[nH]nc1
• Canonical SMILES: CN(C1(CNC(=O)c2c[nH]nc2)Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-26(15-17-7-3-2-4-8-17)22(11-18-9-5-6-10-19(18)12-22)16-23-21(27)20-13-24-25-14-20/h2-10,13-14H,11-12,15-16H2,1H3,(H,23,27)(H,24,25)
• InChIKey: GVMUVPYBQKVRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.057731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07910811
• LogD (pH = 7.4): 1.5040268
• Log P: 2.641035
• Molar Refractivity: 108.5892 cm^3
• Polarizability: 41.01523 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.07
• LOG S: -4.71
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6