1-{[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 779274
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1ncnn1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N5/c1-21(2)16-7-8-22(11-16)12-18-19-13-20-23(18)17-9-14-5-3-4-6-15(14)10-17/h3-6,13,16-17H,7-12H2,1-2H3
• InChIKey: LDQUYIXQXTZBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-{[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5667648
• LogD (pH = 7.4): -0.24123222
• Log P: 1.8087858
• Molar Refractivity: 104.9383 cm^3
• Polarizability: 35.624092 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -1.98
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4