2-(dimethylamino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 359423
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(C)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H28N4O/c1-24(2)21(12-15-8-4-5-9-16(15)13-21)20(26)25(3)14-19-17-10-6-7-11-18(17)22-23-19/h4-5,8-9H,6-7,10-14H2,1-3H3,(H,22,23)
• InChIKey: BHMVEPXSSOCTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(dimethylamino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6872788
• LogD (pH = 7.4): 2.4208736
• Log P: 2.9759762
• Molar Refractivity: 105.367 cm^3
• Polarizability: 39.94477 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -2.94
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3