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

• ChemBase ID: 334996
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c12c(n[nH]c1CCN(C2)CCCn1nc(cc1C)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c2c1CN(CCCn1nc(cc1C)C)CC2
• InChI: InChI=1S/C22H29N5/c1-4-18-6-8-19(9-7-18)22-20-15-26(13-10-21(20)23-24-22)11-5-12-27-17(3)14-16(2)25-27/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: XTATUQCQBPLBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4234705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8869543
• LogD (pH = 7.4): 2.6636798
• Log P: 3.5615525
• Molar Refractivity: 123.591 cm^3
• Polarizability: 43.34271 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.25
• LOG S: -4.47
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6