4-chloro-2-[(1E)-3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-methylprop-1-en-1-yl]phenol

• ChemBase ID: 402599
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c12c([nH]nc1CC)CCN(C2)C/C(=C/c1c(ccc(c1)Cl)O)/C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C/C(=C/c1cc(Cl)ccc1O)/C
• InChI: InChI=1S/C18H22ClN3O/c1-3-16-15-11-22(7-6-17(15)21-20-16)10-12(2)8-13-9-14(19)4-5-18(13)23/h4-5,8-9,23H,3,6-7,10-11H2,1-2H3,(H,20,21)/b12-8+
• InChIKey: AMONAVBIRLWHIP-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(1E)-3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-methylprop-1-en-1-yl]phenol
• IUPAC Traditional name: 4-chloro-2-[(1E)-3-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-methylprop-1-en-1-yl]phenol
• Synonyms: 4-chloro-2-[(1E)-3-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-methylprop-1-en-1-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.83498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4471432
• LogD (pH = 7.4): 3.1443264
• Log P: 3.4066875
• Molar Refractivity: 96.8029 cm^3
• Polarizability: 36.230385 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.04
• LOG S: -3.48
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4