2-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine

• ChemBase ID: 550169
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: c12nc([nH]c1cnn2CC1CC=CCC1)c1ncccc1
• Canonical SMILES: C1=CCC(CC1)Cn1ncc2c1nc([nH]2)c1ccccn1
• InChI: InChI=1S/C16H17N5/c1-2-6-12(7-3-1)11-21-16-14(10-18-21)19-15(20-16)13-8-4-5-9-17-13/h1-2,4-5,8-10,12H,3,6-7,11H2,(H,19,20)
• InChIKey: IWUDOTKJYNFXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• IUPAC Traditional name: 2-[1-(cyclohex-3-en-1-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-5-(2-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.31184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6430457
• LogD (pH = 7.4): 2.599968
• Log P: 2.6436868
• Molar Refractivity: 103.5083 cm^3
• Polarizability: 32.02121 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -4.2
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3