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

• ChemBase ID: 529100
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCn1cnnc1)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCn1cnnc1)C
• InChI: InChI=1S/C16H21N5O/c1-20(2)16(9-13-5-3-4-6-14(13)10-16)15(22)17-7-8-21-11-18-19-12-21/h3-6,11-12H,7-10H2,1-2H3,(H,17,22)
• InChIKey: UISSHBOENLQWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.882606
• LogD (pH = 7.4): -0.15697338
• Log P: 0.37229854
• Molar Refractivity: 87.3355 cm^3
• Polarizability: 32.592426 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -2.92
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5