2-[benzyl(methyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 354949
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C1(C(=O)NC(c2ncn[nH]2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC(c1ncn[nH]1)C)Cc1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-16(20-23-15-24-26-20)25-21(28)22(12-18-10-6-7-11-19(18)13-22)27(2)14-17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3,(H,25,28)(H,23,24,26)
• InChIKey: IHPPBXRJYCGURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.496989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5286353
• LogD (pH = 7.4): 2.2446082
• Log P: 2.548848
• Molar Refractivity: 111.0864 cm^3
• Polarizability: 42.177128 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -3.08
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6