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

• ChemBase ID: 740379
• Molecular Formular: C17H13ClN6O2
• Molecular Mass: 368.77712
• Monoisotopic Mass: 368.07885137
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)c1n(ncn1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)c1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H13ClN6O2/c1-10-5-19-16-14(18)15(22-24(16)6-10)17-20-8-21-23(17)7-11-2-3-12-13(4-11)26-9-25-12/h2-6,8H,7,9H2,1H3
• InChIKey: NEGFBYJWUDTHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2701032
• LogD (pH = 7.4): 3.2701063
• Log P: 3.2701063
• Molar Refractivity: 126.8062 cm^3
• Polarizability: 36.17103 Å^3
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.6
• LOG S: -3.25
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 3