4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine

• ChemBase ID: 574150
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: n1(ncc(c1)c1nc(N2Cc3c([nH]nc3)CC2)ncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H19N7O/c1-28-19-5-3-2-4-18(19)27-13-15(11-23-27)16-6-8-21-20(24-16)26-9-7-17-14(12-26)10-22-25-17/h2-6,8,10-11,13H,7,9,12H2,1H3,(H,22,25)
• InChIKey: YWVWYIJYYVEQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine
• IUPAC Traditional name: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine
• Synonyms: 5-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015842
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5560691
• LogD (pH = 7.4): 2.5576136
• Log P: 2.5576336
• Molar Refractivity: 108.2835 cm^3
• Polarizability: 41.351665 Å^3
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.47
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 4