2-(dimethylamino)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 387404
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: C1(C(=O)NC(c2ncnn2C)CC(C)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)C1(Cc2c(C1)cccc2)N(C)C)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)10-17(18-21-13-22-25(18)5)23-19(26)20(24(3)4)11-15-8-6-7-9-16(15)12-20/h6-9,13-14,17H,10-12H2,1-5H3,(H,23,26)
• InChIKey: NBELONLVOWRCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(dimethylamino)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.763307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53383976
• LogD (pH = 7.4): 2.2590287
• Log P: 2.7876778
• Molar Refractivity: 115.3634 cm^3
• Polarizability: 39.866524 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.73
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6