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

• ChemBase ID: 340984
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c12c(n[nH]c1CCN(C2)C(Cn1nc(cc1C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C21H27N5O/c1-14-10-15(2)26(24-14)12-16(3)25-9-8-20-19(13-25)21(23-22-20)17-6-5-7-18(11-17)27-4/h5-7,10-11,16H,8-9,12-13H2,1-4H3,(H,22,23)
• InChIKey: KNMADAZOBJQXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74257046
• LogD (pH = 7.4): 2.4086185
• Log P: 2.8025067
• Molar Refractivity: 119.9654 cm^3
• Polarizability: 42.22736 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -4.49
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4