2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

• ChemBase ID: 443325
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C20H28N4O/c1-14-7-6-8-15(13-14)19(24(2)3)20(25)21-12-11-18-16-9-4-5-10-17(16)22-23-18/h6-8,13,19H,4-5,9-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: WDFPNBCAPUBDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.362836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0120136
• LogD (pH = 7.4): 2.5879097
• Log P: 2.8695252
• Molar Refractivity: 102.292 cm^3
• Polarizability: 38.754787 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: 2.67
• LOG S: -3.96
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6