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

• ChemBase ID: 543954
• Molecular Formular: C22H23N7
• Molecular Mass: 385.46492
• Monoisotopic Mass: 385.20149377
• SMILES: c12c([nH]nc2CCc2ccccc2)CCN(c2cc(n3ncc(c3)C)ncn2)C1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)N1CCc2c(C1)c(n[nH]2)CCc1ccccc1
• InChI: InChI=1S/C22H23N7/c1-16-12-25-29(13-16)22-11-21(23-15-24-22)28-10-9-20-18(14-28)19(26-27-20)8-7-17-5-3-2-4-6-17/h2-6,11-13,15H,7-10,14H2,1H3,(H,26,27)
• InChIKey: ZRJBMYAJVYVVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-1-yl)-6-[3-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• IUPAC Traditional name: 4-(4-methylpyrazol-1-yl)-6-[3-(2-phenylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• Synonyms: 5-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-3-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 116.6927 cm^3
• Polarizability: 42.08003 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.770059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7457914
• LogD (pH = 7.4): 4.108686
• Log P: 4.1160583

供应商提供(Chembridge)

• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -5.41