5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 574100
• Molecular Formular: C18H15ClN6
• Molecular Mass: 350.8049
• Monoisotopic Mass: 350.10467219
• SMILES: c1(c2n(C3Cc4c(C3)cccc4)ncn2)c(c2n(n1)cc(cn2)C)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H15ClN6/c1-11-8-20-17-15(19)16(23-24(17)9-11)18-21-10-22-25(18)14-6-12-4-2-3-5-13(12)7-14/h2-5,8-10,14H,6-7H2,1H3
• InChIKey: RXCZLOUYNFMPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole
• Synonyms: 3-chloro-2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0351863
• LogD (pH = 7.4): 4.0351896
• Log P: 4.0351896
• Molar Refractivity: 128.7741 cm^3
• Polarizability: 36.45247 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.7
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 2