N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-methylacetamide

• ChemBase ID: 354944
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n12c(nc(n2)CC(=O)N(Cc2n[nH]c3c2CCCCC3)C)nc(cc1O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)nc(n2)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H23N7O2/c1-11-8-17(27)25-18(19-11)20-15(23-25)9-16(26)24(2)10-14-12-6-4-3-5-7-13(12)21-22-14/h8,27H,3-7,9-10H2,1-2H3,(H,21,22)
• InChIKey: UPZDGBZOJMVPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-methylacetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-methylacetamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.147061
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0206213
• LogD (pH = 7.4): 1.9523737
• Log P: 2.0216832
• Molar Refractivity: 111.9072 cm^3
• Polarizability: 37.250008 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.79
• LOG S: -3.42
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 4